Daphnia magna is a small planktonic crustacean (adult length 1.5–5.0 mm) that belongs to the subclass Phyllopoda. It inhabits a variety of freshwater environments, ranging from acidic swamps to rivers made of snow runoff, and is broadly distributed throughout the Northern Hemisphere and South Africa.
In the recent years, ecotoxicological hazard potential of biocidal products has been receiving increasing attention in the industries and regulatory agencies. Biocides/pesticides are currently one of the most studied groups of compounds, and their registration cannot be done without the empirical toxicity information. In view of limited experimental data available for these compounds, we have developed Quantitative Structure-Activity Relationship (QSAR) models for the toxicity of biocides to Daphnia magna following principles of QSAR modeling recommended by the OECD (Organization for Economic Cooperation and Development).
Data was retrieved from K.Khan, et al., QSAR Modeling of Daphnia Magna and Fish Toxicities of Biocides Using 2D Descriptors Chemosphere, 229 (2019) 8 - 17.
Experimental results were reported for 132 molecules (observations).
| CAS | SMILES | pEC50 |
|---|---|---|
| 112-53-8 | OCCCCCCCCCCCC | 2.7652493 |
| 94-75-7 | O=C(O)COc1ccc(cc1Cl)Cl | 3.2167184 |
| 57960-19-7 | O=C(OC=1C(=O)c2ccccc2(C(=O)C=1CCCCCCCCCCCC))C | 7.9938995 |
| 101007-06-1 | N#CC(OC(=O)C1C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1(C)(C))c3cccc(Oc2ccccc2)c3 | 10.3911597 |
| 348635-87-0 | O=S(=O)(c1ncn(n1)S(=O)(=O)N(C)C)n3c2cc(F)ccc2c(c3C)Br | 7.1005103 |
| 120162-55-2 | O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)c2c(cnn2C)c3nnn(n3)C | 3.0503450 |
| 82560-54-1 | O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCC(=O)OCC)C(C)C | 7.6134084 |
| 56634-95-8 | N#Cc1cc(c(OC(=O)CCCCCC)c(c1)Br)Br | 7.0986995 |
| 1689-99-2 | N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)Br)Br | 6.9619924 |
| 95465-99-9 | O=P(OCC)(SC(C)CC)SC(C)CC | 8.5570097 |
| 1563-66-2 | O=C(Oc2cccc1c2(OC(C)(C)C1))NC | 7.3718143 |
| 55285-14-8 | O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCCC)CCCC | 8.4043889 |
| 500008-45-7 | O=C(Nc1c(cc(cc1C)Cl)C(=O)NC)c3cc(nn3(c2ncccc2Cl))Br | 7.6196420 |
| 1698-60-8 | O=C1C(=C(N)C=NN1c2ccccc2)Cl | 3.2251134 |
| 1897-45-6 | N#Cc1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl | 6.6923246 |
| 2921-88-2 | n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl | 9.5448119 |
| 5598-13-0 | n1c(OP(OC)(OC)=S)c(cc(c1Cl)Cl)Cl | 8.7304323 |
| 143807-66-3 | O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c3ccc2OCCCc2c3C | 2.8828746 |
| 1031756-98-5 | O=C(Nc1c(cc(cc1Br)Cl)C(=O)NC(C)C2CC2)c4cc(nn4(c3ncccc3Cl))Br | 6.8712052 |
| 39515-40-7 | N#CC(OC(=O)C1C(C=C(C)C)C1(C)(C))c3cccc(Oc2ccccc2)c3 | 8.9408973 |
| 333-41-5 | n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C | 8.4834304 |
| 104653-34-1 | O=C2c1ccccc1SC(O)=C2C6c3ccccc3CC(c4ccc(cc4)c5ccc(cc5)Br)C6 | 8.0885468 |
| 149961-52-4 | O=C(NC)C(=NOC)c1ccccc1COc2cc(ccc2C)C | 6.9182938 |
| 131-72-6 | O=C(Oc1c(cc(cc1C(C)CCCCCC)N+[O-])N+[O-])C=CC | 7.9383767 |
| 66230-04-4 | N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3 | 9.1918131 |
| 64-17-5 | OCC | 0.6582206 |
| 126801-58-9 | O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)Oc2ccccc2(OCC) | 3.1132246 |
| 107-06-2 | C(CCl)Cl | 2.5975197 |
| 80844-07-1 | O(c1ccccc1)c2cccc(c2)COCC(c3ccc(OCC)cc3)(C)C | 8.6904516 |
| 153233-91-1 | Fc1cccc(F)c1C3=NC(c2ccc(cc2(OCC))C(C)(C)C)CO3 | 7.7043801 |
| 131807-57-3 | O=C4OC(c2ccc(Oc1ccccc1)cc2)(C(=O)N4(Nc3ccccc3))C | 7.0548451 |
| 22224-92-6 | O=P(Oc1ccc(c(c1)C)SC)(OCC)NC(C)C | 8.4406229 |
| 120928-09-8 | n1cnc3ccccc3(c1OCCc2ccc(cc2)C(C)(C)C) | 7.8735616 |
| 122-14-5 | O=N+c1ccc(OP(OC)(OC)=S)cc1C | 7.5083888 |
| 39515-41-8 | N#CC(OC(=O)C1C(C)(C)C1(C)(C))c3cccc(Oc2ccccc2)c3 | 8.8191216 |
| 134098-61-6 | O=C(OC(C)(C)C)c1ccc(cc1)CON=Cc3c(nn(c3(Oc2ccccc2))C)C | 7.2824161 |
| 272451-65-7 | O=C(Nc1ccc(cc1C)C(F)(C(F)(F)F)C(F)(F)F)c2cccc(c2(C(=O)NC(C)(C)CS(=O)(=O)C))I | 7.0559132 |
| 101463-69-8 | O=C(NC(=O)c1c(F)cccc1(F))Nc3ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc3(F) | 10.0554304 |
| 144740-54-5 | COC1=CC(=NC(=N1)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)OC.[Na+] | 2.8299422 |
| 22259-30-9 | O=C(Oc1cccc(N=CN(C)C)c1)NC | 8.1145129 |
| 77182-82-2 | O=C(O)C(N)CCP(=O)(O)C | 2.4332619 |
| 3861-47-0 | N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)I)I | 7.6550773 |
| 881685-58-1 | O=C(Nc1cccc2c1C3CCC2C3C(C)C)c4cn(nc4C(F)F)C | 6.9121979 |
| 21609-90-5 | O(c1cc(c(cc1Cl)Br)Cl)P(OC)(c2ccccc2)=S | 8.3139410 |
| 121-75-5 | O=C(OCC)CC(C(=O)OCC)SP(OC)(OC)=S | 8.6739420 |
| 123-33-1 | O=C1C=CC(=O)NN1 | 3.0173899 |
| 2032-65-7 | O=C(Oc1cc(c(c(c1)C)SC)C)NC | 7.4497483 |
| 16752-77-5 | O=C(ON=C(C)SC)NC | 7.3293443 |
| 4726-14-1 | O=N+c1cc(cc(c1N(CCC)CCC)N+[O-])S(=O)(=O)C | 8.2373175 |
| 116714-46-6 | O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(OC(F)(F)C(F)OC(F)(F)F)c(c2)Cl | 6.9291810 |
| 42874-03-3 | O=N+c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2(OCC) | 6.7010400 |
| 72-56-0 | c1cc(ccc1CC)C(c2ccc(cc2)CC)C(Cl)Cl | 7.2322618 |
| 2310-17-0 | O=C2Oc1cc(ccc1N2CSP(OCC)(OCC)=S)Cl | 8.6964272 |
| 732-11-6 | O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S) | 8.2005085 |
| 23103-98-2 | O=C(Oc1nc(nc(c1C)C)N(C)C)N(C)C | 7.1467298 |
| 29232-93-7 | n1c(OP(OC)(OC)=S)cc(nc1N(CC)CC)C | 9.1626213 |
| 23031-36-9 | O=C(OC1C(=C(C(=O)C1)CC#C)C)C2C(C=C(C)C)C2(C)(C) | 7.6852275 |
| 2312-35-8 | O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C) | 7.3985848 |
| 175013-18-0 | O=C(OC)N(OC)c1ccccc1COc2nn(cc2)c3ccc(cc3)Cl | 7.3845438 |
| 96489-71-3 | O=C1C(=C(C=NN1C(C)(C)C)SCc2ccc(cc2)C(C)(C)C)Cl | 8.5622691 |
| 179101-81-6 | FC(F)(F)c2cnc(OCCCOc1c(cc(OCC=C(Cl)Cl)cc1Cl)Cl)cc2 | 8.1114129 |
| 124495-18-7 | Fc3ccc(Oc2ccnc1cc(cc(c12)Cl)Cl)cc3 | 6.5856581 |
| 130561-48-7 | O=C(O)C2=NN(c1ccc(cc1)C)c3cccc(OCCOC)c3(C2(=O)) | 3.1729045 |
| 102851-06-9 | N#CC(OC(=O)C(Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)c3cccc(Oc2ccccc2)c3 | 7.7521348 |
| 119168-77-3 | O=C(NCc1ccc(cc1)C(C)(C)C)c2c(c(nn2C)CC)Cl | 6.8608586 |
| 79538-32-2 | O=C(OCc1c(F)c(F)c(c(F)c1(F))C)C2C(C=C(C(F)(F)F)Cl)C2(C)(C) | 9.7768672 |
| 7696-12-0 | O=C(OCN1C(=O)C2=C(C1(=O))CCCC2)C3C(C=C(C)C)C3(C)(C) | 6.8672055 |
| 59669-26-0 | O=C(ON=C(C)SC)N(C)SN(C(=O)ON=C(C)SC)C | 7.1182892 |
| 2303-17-5 | O=C(N(C(C)C)C(C)C)SCC(=C(Cl)Cl)Cl | 6.5248168 |
| 101200-48-0 | O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(n2)C)OC)C | 2.6457431 |
| 141517-21-7 | O=C(OC)C(=NOC)c1ccccc1CON=C(c2cccc(c2)C(F)(F)F)C | 7.5697037 |
| 64628-44-0 | O=C(NC(=O)c1ccccc1Cl)Nc2ccc(OC(F)(F)F)cc2 | 8.3506356 |
| 27519-02-4 | C(=CCCCCCCCCCCCCC)CCCCCCCC | 5.4751395 |
| 57-06-7 | C(=NCC=C)=S | 5.1330575 |
| 10222-01-2 | N#CC(C(=O)N)(Br)Br | 5.4412902 |
| 131341-86-1 | N#Cc1c[nH]cc1c3cccc2OC(F)(F)Oc23 | 5.5284646 |
| 122453-73-0 | N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC | 7.7181715 |
| 35691-65-7 | N#CCCC(C#N)(CBr)Br | 5.0806804 |
| 420-04-2 | N#CN | 4.1184703 |
| 6317-18-6 | N#CSCSC#N | 6.3261677 |
| 21564-17-0 | N#CSCSc2nc1ccccc1s2 | 6.8946034 |
| 66215-27-8 | n1c(nc(nc1N)NC2CC2)N | 4.1912995 |
| 886-50-0 | n1c(nc(nc1NC(C)(C)C)SC)NCC | 4.8139602 |
| 95737-68-1 | n1ccccc1OC(C)COc3ccc(Oc2ccccc2)cc3 | 5.9048968 |
| 60207-90-1 | n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl | 4.6709532 |
| 148-79-8 | n1cscc1c2nc3ccccc3([nH]2) | 5.5933887 |
| 52-51-7 | O=N+C(CO)(CO)Br | 5.0957648 |
| 50-00-0 | O=C | 3.0151573 |
| 112-12-9 | O=C(C)CCCCCCCCC | 5.4033022 |
| 134-62-3 | O=C(c1cccc(c1)C)N(CC)CC | 3.4084690 |
| 86479-06-3 | O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(OC(F)(F)C(F)F)c(c2)Cl)Cl | 9.6028611 |
| 34123-59-6 | O=C(Nc1ccc(cc1)C(C)C)N(C)C | 5.5509258 |
| 79-33-4 | O=C(O)C(O)C | 2.0794747 |
| 110-44-1 | O=C(O)C=CC=CC | 3.2046625 |
| 65-85-0 | O=C(O)c1ccccc1 | 2.1523239 |
| 124-07-2 | O=C(O)CCCCCCC | 3.3597452 |
| 112-05-0 | O=C(O)CCCCCCCC | 3.2169361 |
| 143-07-7 | O=C(O)CCCCCCCCCCC | 4.7455085 |
| 79-14-1 | O=C(O)CO | 3.2377036 |
| 65733-16-6 | O=C(OC(C)C)C=C(C=CCC(C)CCCC(OC)(C)C)C | 5.9358011 |
| 22781-23-3 | O=C(Oc1cccc2OC(Oc12)(C)C)NC | 6.8834086 |
| 72490-01-8 | O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2 | 5.8446220 |
| 72963-72-5 | O=C(OCN1C(=O)N(CC#C)CC1(=O))C2C(C=C(C)C)C2(C)(C) | 6.7952446 |
| 26530-20-1 | O=C1C=CSN1CCCCCCCC | 5.9772597 |
| 81-81-2 | O=C1c3ccccc3(OC(O)=C1C(c2ccccc2)CC(=O)C) | 3.5502527 |
| 28772-56-7 | O=C1Oc5ccccc5(C(O)=C1C(c2ccccc2)CC(O)c3ccc(cc3)c4ccc(cc4)Br) | 5.4205775 |
| 2527-66-4 | O=C2c1ccccc1SN2C | 5.2540313 |
| 7/4/4299 | O=C2c1ccccc1SN2CCCC | 6.3298695 |
| 83-79-4 | O=C3c5ccc1OC(C(=C)C)Cc1c5(OC4COc2cc(OC)c(OC)cc2C34) | 7.9161608 |
| 104-55-2 | O=CC=Cc1ccccc1 | 4.2727589 |
| 111-30-8 | O=CCCCC=O | 4.0610450 |
| 64-18-6 | O=CO | 2.4834892 |
| 731-27-1 | O=S(=O)(N(c1ccc(cc1)C)SC(F)(Cl)Cl)N(C)C | 6.2613907 |
| 1085-98-9 | O=S(=O)(N(c1ccccc1)SC(F)(Cl)Cl)N(C)C | 5.5015939 |
| 67564-91-4 | O1C(C)CN(CC1C)CC(C)Cc2ccc(cc2)C(C)(C)C | 5.1120181 |
| 75-21-8 | O1CC1 | 2.3343357 |
| 7747-35-5 | O2CN1COCC1(C2)CC | 3.5325490 |
| 67-63-0 | OC(C)C | 0.7746254 |
| 94361-06-5 | OC(c1ccc(cc1)Cl)(Cn2ncnc2)C(C)C3CC3 | 4.0496082 |
| 59-50-7 | Oc1ccc(c(c1)C)Cl | 4.8528159 |
| 120-32-1 | Oc1ccc(cc1Cc2ccccc2)Cl | 5.5683403 |
| 90-43-7 | Oc1ccccc1c2ccccc2 | 4.9029059 |
| 106-24-1 | OCC=C(C)CCC=C(C)C | 3.9812806 |
| 100-51-6 | OCc1ccccc1 | 2.6722987 |
| 71-23-8 | OCCC | 0.9976379 |
| 4/4/4719 | OCCN1CN(CN(C1)CCO)CCO | 3.9244575 |
| 7173-51-5 | CCCCCCCCCCN+(C)CCCCCCCCCC.[Cl-] | 7.3026526 |
| 122454-29-9 | N#Cc1c([nH]c(c1Br)C(F)(F)F)c2ccc(cc2)Cl | 8.3653977 |
| 120068-37-3 | N#Cc1nn(c(N)c1S(=O)C(F)(F)F)c2c(cc(cc2Cl)C(F)(F)F)Cl | 6.3606718 |
| 138261-41-3 | O=N+N=C1NCCN1Cc2cnc(cc2)Cl | 3.4761897 |
| 3691-35-8 | O=C1c4ccccc4(C(=O)C1C(=O)C(c2ccccc2)c3ccc(cc3)Cl) | 5.9435444 |
| 56073-07-5 | O=C1Oc6ccccc6(C(O)=C1C5c2ccccc2CC(c3ccc(cc3)c4ccccc4)C5) | 5.9315484 |
The pEC50 is defined as the negative logarithm of the EC50. If the EC50 equals 1 micromolar (10-6 molar), the log(EC50) is -6 and the pEC50 is 6. The advantage to expressing potency this way is that drugs with larger pEC50 values are more potent.
RDKit was used to calculate 200 predictors (variables) for each of the 132 molecules. The SMILES strings were used to encode the molecules.
| CAS | SMILES | pEC50 | MaxEStateIndex | MinEStateIndex | MaxAbsEStateIndex | MinAbsEStateIndex | qed | MolWt | HeavyAtomMolWt | ExactMolWt | NumValenceElectrons | NumRadicalElectrons | MaxPartialCharge | MinPartialCharge | MaxAbsPartialCharge | MinAbsPartialCharge | FpDensityMorgan1 | FpDensityMorgan2 | FpDensityMorgan3 | BalabanJ | BertzCT | Chi0 | Chi0n | Chi0v | Chi1 | Chi1n | Chi1v | Chi2n | Chi2v | Chi3n | Chi3v | Chi4n | Chi4v | HallKierAlpha | Ipc | Kappa1 | Kappa2 | Kappa3 | LabuteASA | PEOE_VSA1 | PEOE_VSA10 | PEOE_VSA11 | PEOE_VSA12 | PEOE_VSA13 | PEOE_VSA14 | PEOE_VSA2 | PEOE_VSA3 | PEOE_VSA4 | PEOE_VSA5 | PEOE_VSA6 | PEOE_VSA7 | PEOE_VSA8 | PEOE_VSA9 | SMR_VSA1 | SMR_VSA10 | SMR_VSA2 | SMR_VSA3 | SMR_VSA4 | SMR_VSA5 | SMR_VSA6 | SMR_VSA7 | SMR_VSA8 | SMR_VSA9 | SlogP_VSA1 | SlogP_VSA10 | SlogP_VSA11 | SlogP_VSA12 | SlogP_VSA2 | SlogP_VSA3 | SlogP_VSA4 | SlogP_VSA5 | SlogP_VSA6 | SlogP_VSA7 | SlogP_VSA8 | SlogP_VSA9 | TPSA | EState_VSA1 | EState_VSA10 | EState_VSA11 | EState_VSA2 | EState_VSA3 | EState_VSA4 | EState_VSA5 | EState_VSA6 | EState_VSA7 | EState_VSA8 | EState_VSA9 | VSA_EState1 | VSA_EState10 | VSA_EState2 | VSA_EState3 | VSA_EState4 | VSA_EState5 | VSA_EState6 | VSA_EState7 | VSA_EState8 | VSA_EState9 | FractionCSP3 | HeavyAtomCount | NHOHCount | NOCount | NumAliphaticCarbocycles | NumAliphaticHeterocycles | NumAliphaticRings | NumAromaticCarbocycles | NumAromaticHeterocycles | NumAromaticRings | NumHAcceptors | NumHDonors | NumHeteroatoms | NumRotatableBonds | NumSaturatedCarbocycles | NumSaturatedHeterocycles | NumSaturatedRings | RingCount | MolLogP | MolMR | fr_Al_COO | fr_Al_OH | fr_Al_OH_noTert | fr_ArN | fr_Ar_COO | fr_Ar_N | fr_Ar_NH | fr_Ar_OH | fr_COO | fr_COO2 | fr_C_O | fr_C_O_noCOO | fr_C_S | fr_HOCCN | fr_Imine | fr_NH0 | fr_NH1 | fr_NH2 | fr_N_O | fr_Ndealkylation1 | fr_Ndealkylation2 | fr_Nhpyrrole | fr_SH | fr_aldehyde | fr_alkyl_carbamate | fr_alkyl_halide | fr_allylic_oxid | fr_amide | fr_amidine | fr_aniline | fr_aryl_methyl | fr_azide | fr_azo | fr_barbitur | fr_benzene | fr_benzodiazepine | fr_bicyclic | fr_diazo | fr_dihydropyridine | fr_epoxide | fr_ester | fr_ether | fr_furan | fr_guanido | fr_halogen | fr_hdrzine | fr_hdrzone | fr_imidazole | fr_imide | fr_isocyan | fr_isothiocyan | fr_ketone | fr_ketone_Topliss | fr_lactam | fr_lactone | fr_methoxy | fr_morpholine | fr_nitrile | fr_nitro | fr_nitro_arom | fr_nitro_arom_nonortho | fr_nitroso | fr_oxazole | fr_oxime | fr_para_hydroxylation | fr_phenol | fr_phenol_noOrthoHbond | fr_phos_acid | fr_phos_ester | fr_piperdine | fr_piperzine | fr_priamide | fr_prisulfonamd | fr_pyridine | fr_quatN | fr_sulfide | fr_sulfonamd | fr_sulfone | fr_term_acetylene | fr_tetrazole | fr_thiazole | fr_thiocyan | fr_thiophene | fr_unbrch_alkane | fr_urea |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 112-53-8 | OCCCCCCCCCCCC | 2.7652493 | 8.566064 | 0.3715278 | 8.566064 | 0.3715278 | 0.5129822 | 186.339 | 160.131 | 186.19837 | 80 | 0 | 0.0430524 | -0.3963766 | 0.3963766 | 0.0430524 | 0.6153846 | 1.0000000 | 1.3846154 | 2.7581498 | 71.193662 | 9.778175 | 9.225388 | 9.225388 | 6.414214 | 6.0233345 | 6.0233345 | 3.9055873 | 3.9055873 | 2.5116673 | 2.5116673 | 1.5992403 | 1.5992403 | -0.04 | 8.127028e+02 | 12.960000 | 11.9600000 | 11.9600000 | 83.54785 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 64.711132 | 6.420822 | 6.606882 | 0.000000 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 71.131953 | 6.606882 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.713409 | 0.000000 | 0.000000 | 71.131953 | 0.000000 | 0.000000 | 0.000000 | 0 | 20.23 | 0.000000 | 0.000000 | 0 | 0.000000 | 6.606882 | 6.420822 | 57.787395 | 0.000000 | 0.000000 | 6.923737 | 5.106527 | 0.0000000 | 0.000000 | 0.0000000 | 8.5660635 | 0.0000000 | 0.0000000 | 0.0000000 | 13.3035890 | 2.6303475 | 0.0000000 | 1.0000000 | 13 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 10 | 0 | 0 | 0 | 0 | 3.89960 | 58.9298 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 |
| 94-75-7 | O=C(O)COc1ccc(cc1Cl)Cl | 3.2167184 | 10.156713 | -1.0499846 | 10.156713 | 0.2997685 | 0.8519927 | 221.039 | 214.991 | 219.96940 | 70 | 0 | 0.3412236 | -0.4803484 | 0.4803484 | 0.3412236 | 1.4615385 | 2.1538462 | 2.6923077 | 2.7194415 | 325.165220 | 9.844935 | 6.458797 | 7.970655 | 6.092224 | 3.3900820 | 4.1460109 | 2.2571575 | 3.1007934 | 1.2450736 | 1.7755403 | 0.7317542 | 1.1948026 | -0.93 | 7.051739e+02 | 10.152850 | 4.3468515 | 3.1253248 | 84.83712 | 9.843390 | 5.749512 | 6.606882 | 0.000000 | 0.000000 | 5.969305 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 23.201880 | 18.199101 | 5.022633 | 5.022633 | 14.637927 | 29.171185 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.606882 | 28.244368 | 0 | 5.749512 | 4.736863 | 0.000000 | 5.749512 | 23.201880 | 17.682715 | 4.794537 | 0.000000 | 0.000000 | 18.199101 | 10.045267 | 0.000000 | 0 | 46.53 | 12.576187 | 4.794537 | 0 | 0.000000 | 15.794778 | 0.000000 | 12.132734 | 6.066367 | 0.000000 | 0.000000 | 33.045270 | 4.8630710 | 11.333927 | 10.1567131 | 9.1052263 | 0.0000000 | -0.7365895 | 4.5818660 | 0.0000000 | -0.4153250 | 0.0000000 | 0.1250000 | 13 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 5 | 3 | 0 | 0 | 0 | 1 | 2.45680 | 49.5928 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 57960-19-7 | O=C(OC=1C(=O)c2ccccc2(C(=O)C=1CCCCCCCCCCCC))C | 7.9938995 | 12.844185 | -0.5730517 | 12.844185 | 0.0767369 | 0.3181397 | 384.516 | 352.260 | 384.23006 | 152 | 0 | 0.3076723 | -0.4220563 | 0.4220563 | 0.3076723 | 0.7857143 | 1.2857143 | 1.8214286 | 1.8777432 | 729.875626 | 20.355160 | 17.220569 | 17.220569 | 13.557749 | 10.6586312 | 10.6586312 | 7.5371338 | 7.5371338 | 5.1968422 | 5.1968422 | 3.6721036 | 3.6721036 | -2.23 | 1.607234e+06 | 22.063260 | 11.5764390 | 6.1486681 | 167.90304 | 4.736863 | 0.000000 | 11.542410 | 5.783245 | 0.000000 | 5.969305 | 14.383612 | 0.000000 | 0.000000 | 0.000000 | 88.976600 | 12.841643 | 23.623745 | 0.000000 | 19.120475 | 17.535795 | 0.000000 | 0.000000 | 0.000000 | 84.476512 | 0.000000 | 46.724641 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 17.535795 | 9.531400 | 0.000000 | 105.192490 | 35.597738 | 0.000000 | 0.000000 | 0 | 60.44 | 5.969305 | 14.383612 | 0 | 17.325655 | 23.120829 | 19.262465 | 51.869489 | 24.265468 | 0.000000 | 6.923737 | 4.736863 | 5.1559836 | 0.000000 | 36.9914386 | 0.0000000 | 1.0689999 | -1.2101096 | 6.7327635 | 12.4465123 | 3.4810784 | 0.0000000 | 0.5416667 | 28 | 0 | 4 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 0 | 4 | 12 | 0 | 0 | 0 | 2 | 6.19380 | 110.3560 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 |
| 101007-06-1 | N#CC(OC(=O)C1C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1(C)(C))c3cccc(Oc2ccccc2)c3 | 10.3911597 | 12.783148 | -5.8445545 | 12.783148 | 0.3136577 | 0.2169529 | 541.444 | 520.276 | 541.13239 | 202 | 0 | 0.4341563 | -0.4573708 | 0.4573708 | 0.4341563 | 0.9473684 | 1.5526316 | 2.1315789 | 1.6537221 | 1219.170312 | 28.302754 | 19.916496 | 19.916496 | 17.640232 | 11.0951015 | 11.0951015 | 9.0177205 | 9.0177205 | 5.9238630 | 5.9238630 | 3.8680422 | 3.8680422 | -4.01 | 1.345979e+08 | 28.559599 | 10.7693592 | 6.8460085 | 212.95172 | 14.210589 | 17.568245 | 0.000000 | 6.103966 | 6.103966 | 24.291208 | 4.794537 | 4.794537 | 31.604382 | 0.000000 | 50.255330 | 35.598365 | 11.639472 | 5.917906 | 50.142153 | 11.938611 | 5.261892 | 0.000000 | 17.250803 | 38.408004 | 0.000000 | 72.312795 | 0 | 17.568245 | 4.736863 | 26.342490 | 11.499024 | 0.000000 | 30.395174 | 19.062800 | 28.581915 | 25.514892 | 66.749344 | 0.000000 | 0.000000 | 0 | 85.62 | 53.749943 | 41.193456 | 0 | 0.000000 | 23.138495 | 6.076020 | 6.066367 | 62.378411 | 6.069221 | 4.736863 | 9.473726 | 90.1608727 | 0.000000 | 24.4416104 | 9.5716387 | -0.5339680 | -3.4481762 | 16.9401249 | -15.8884560 | 3.1730201 | 0.0000000 | 0.3461538 | 38 | 0 | 6 | 1 | 0 | 1 | 2 | 0 | 2 | 6 | 0 | 12 | 8 | 1 | 0 | 1 | 3 | 6.45158 | 119.2950 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 348635-87-0 | O=S(=O)(c1ncn(n1)S(=O)(=O)N(C)C)n3c2cc(F)ccc2c(c3C)Br | 7.1005103 | 13.653785 | -4.3633381 | 13.653785 | 0.0844368 | 0.5745727 | 466.314 | 453.210 | 464.95764 | 140 | 0 | 0.3234382 | -0.2343198 | 0.3234382 | 0.2343198 | 1.1923077 | 1.8461538 | 2.4615385 | 2.2559079 | 1230.938350 | 19.438793 | 13.750888 | 16.969877 | 11.974105 | 7.0397639 | 10.6697889 | 5.5201754 | 9.9936846 | 3.6573037 | 7.8296564 | 2.3459477 | 5.1056555 | -1.83 | 5.553918e+05 | 18.946163 | 6.1107332 | 2.7443998 | 156.96085 | 0.000000 | 12.144541 | 0.000000 | 0.000000 | 5.156436 | 20.232620 | 0.000000 | 13.346799 | 21.140810 | 9.185791 | 0.000000 | 41.052782 | 29.648216 | 5.516701 | 21.226009 | 47.065489 | 0.000000 | 22.447391 | 0.000000 | 12.080174 | 14.095344 | 40.510290 | 0 | 0.000000 | 0.000000 | 4.390415 | 0.000000 | 15.929944 | 53.378329 | 20.232620 | 12.740958 | 5.693928 | 34.155577 | 0.000000 | 10.902925 | 0 | 107.16 | 31.206278 | 21.226009 | 0 | 11.210629 | 13.946053 | 20.671309 | 33.151815 | 0.000000 | 0.000000 | 26.012604 | 0.000000 | 66.3931470 | 3.290936 | 3.6207072 | 3.3458757 | 0.3598226 | -0.6179407 | 3.7168919 | 0.7905441 | 1.5209287 | -5.8375790 | 0.2307692 | 26 | 0 | 9 | 0 | 0 | 0 | 1 | 2 | 3 | 8 | 0 | 13 | 4 | 0 | 0 | 0 | 3 | 1.33432 | 94.9436 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 120162-55-2 | O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)c2c(cnn2C)c3nnn(n3)C | 3.0503450 | 12.756175 | -4.3645337 | 12.756175 | 0.0298598 | 0.4912978 | 424.403 | 408.275 | 424.10258 | 154 | 0 | 0.3350669 | -0.4807654 | 0.4807654 | 0.3350669 | 1.1379310 | 1.7931034 | 2.3448276 | 1.8532770 | 1132.449261 | 21.181434 | 15.681899 | 16.498396 | 13.728714 | 7.8043497 | 9.2875130 | 5.4253940 | 7.0230901 | 3.4379509 | 4.8852991 | 2.2566796 | 3.4769545 | -3.82 | 2.988892e+06 | 19.928262 | 7.6614412 | 4.2061302 | 163.64938 | 9.473726 | 0.000000 | 5.025960 | 23.532720 | 10.023291 | 6.031115 | 9.998591 | 9.516632 | 28.280942 | 10.197364 | 0.000000 | 5.213385 | 7.047672 | 39.093929 | 22.686060 | 22.002745 | 0.000000 | 44.677792 | 14.095344 | 5.025960 | 19.536384 | 12.263211 | 0 | 23.147833 | 19.512609 | 10.742876 | 11.759977 | 0.000000 | 68.624203 | 24.118635 | 0.000000 | 0.000000 | 17.289171 | 0.000000 | 11.387856 | 0 | 180.93 | 16.054406 | 13.212334 | 0 | 34.122132 | 0.000000 | 9.478309 | 40.578150 | 0.000000 | 4.722095 | 35.794176 | 9.473726 | 38.3645184 | 0.000000 | 21.1831853 | 17.1498720 | 0.0696292 | 0.0206292 | 0.2730445 | 1.2495204 | 0.0000000 | 1.2729343 | 0.3076923 | 29 | 2 | 15 | 0 | 0 | 0 | 0 | 3 | 3 | 13 | 2 | 16 | 6 | 0 | 0 | 0 | 3 | -1.07180 | 95.4762 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 8 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 |
| 82560-54-1 | O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCC(=O)OCC)C(C)C | 7.6134084 | 12.581380 | -0.5060270 | 12.581380 | 0.1247977 | 0.4728097 | 410.536 | 380.296 | 410.18754 | 156 | 0 | 0.4257020 | -0.4833023 | 0.4833023 | 0.4257020 | 1.3214286 | 2.0357143 | 2.6785714 | 1.9697921 | 707.836503 | 20.896977 | 17.481745 | 18.298242 | 13.125029 | 9.4944240 | 10.2247207 | 7.5194744 | 8.6995137 | 4.1543131 | 5.3622955 | 2.8446575 | 3.6247170 | -1.93 | 1.099778e+06 | 22.360072 | 9.5152388 | 6.0358002 | 171.11197 | 14.210589 | 5.601051 | 11.499024 | 0.000000 | 0.000000 | 12.062545 | 4.794537 | 13.404969 | 0.000000 | 0.000000 | 12.132734 | 40.685053 | 43.752503 | 13.027704 | 23.799663 | 24.196506 | 0.000000 | 8.610432 | 0.000000 | 59.103221 | 20.199310 | 23.762553 | 0 | 11.499024 | 9.473726 | 4.794537 | 11.499024 | 12.133961 | 52.515179 | 15.952222 | 0.000000 | 46.602959 | 18.199101 | 0.000000 | 0.000000 | 0 | 68.31 | 6.093240 | 9.589074 | 0 | 24.033019 | 24.650662 | 11.984273 | 16.439177 | 20.037776 | 44.132899 | 0.000000 | 14.210589 | 19.8428999 | 1.216816 | 24.1959020 | 0.0000000 | 0.7188775 | 0.7953830 | 5.7006774 | 0.5260400 | 10.6138154 | 1.6395885 | 0.6000000 | 28 | 0 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 7 | 0 | 8 | 8 | 0 | 0 | 0 | 2 | 4.05750 | 109.3230 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 56634-95-8 | N#Cc1cc(c(OC(=O)CCCCCC)c(c1)Br)Br | 7.0986995 | 11.705622 | -0.2479530 | 11.705622 | 0.2479530 | 0.3927805 | 389.087 | 373.967 | 386.94695 | 102 | 0 | 0.3107554 | -0.4240947 | 0.4240947 | 0.3107554 | 1.2631579 | 1.8947368 | 2.4210526 | 2.6213538 | 471.704711 | 14.250712 | 10.709874 | 13.881867 | 9.078917 | 6.1793044 | 7.7653010 | 4.1655505 | 5.8742243 | 2.5777334 | 3.7558105 | 1.5829218 | 2.9312482 | -0.86 | 1.455224e+04 | 16.195127 | 8.3385621 | 5.3338756 | 129.75368 | 4.736863 | 0.000000 | 5.749512 | 0.000000 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 5.261892 | 0.000000 | 26.186202 | 50.413444 | 6.420822 | 20.578112 | 9.531400 | 37.829193 | 5.261892 | 0.000000 | 0.000000 | 39.027845 | 0.000000 | 26.641625 | 0 | 11.818733 | 4.736863 | 0.000000 | 5.749512 | 31.859888 | 5.969305 | 4.794537 | 11.331113 | 44.591297 | 21.078173 | 0.000000 | 0.000000 | 0 | 50.09 | 0.000000 | 4.794537 | 0 | 5.969305 | 26.679224 | 25.683287 | 0.000000 | 12.132734 | 6.069221 | 38.783625 | 9.998755 | 6.5086190 | 6.603946 | 11.7056216 | 8.8264882 | 0.5013841 | 0.1821317 | 5.2958409 | 4.5810343 | 2.1282679 | 0.0000000 | 0.4285714 | 19 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 5 | 6 | 0 | 0 | 0 | 1 | 4.95908 | 80.9510 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
| 1689-99-2 | N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)Br)Br | 6.9619924 | 11.775163 | -0.2429573 | 11.775163 | 0.2429573 | 0.3505533 | 403.114 | 385.978 | 400.96260 | 108 | 0 | 0.3107554 | -0.4240947 | 0.4240947 | 0.3107554 | 1.2000000 | 1.8000000 | 2.3500000 | 2.5216011 | 486.080357 | 14.957819 | 11.416980 | 14.588973 | 9.578917 | 6.6793044 | 8.2653010 | 4.5191038 | 6.2277776 | 2.8277334 | 4.0058105 | 1.7596985 | 3.1080249 | -0.86 | 2.389061e+04 | 17.192247 | 9.1450142 | 5.6385793 | 136.11862 | 4.736863 | 0.000000 | 5.749512 | 0.000000 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 5.261892 | 0.000000 | 32.607024 | 50.413444 | 6.420822 | 20.578112 | 9.531400 | 37.829193 | 5.261892 | 0.000000 | 0.000000 | 45.448667 | 0.000000 | 26.641625 | 0 | 11.818733 | 4.736863 | 0.000000 | 5.749512 | 31.859888 | 5.969305 | 4.794537 | 11.331113 | 51.012118 | 21.078173 | 0.000000 | 0.000000 | 0 | 50.09 | 0.000000 | 4.794537 | 0 | 5.969305 | 26.679224 | 19.262465 | 12.841643 | 12.132734 | 6.069221 | 38.783625 | 9.998755 | 6.5394403 | 6.622627 | 11.7751625 | 8.8468170 | 0.5028839 | 0.1899670 | 5.3096150 | 5.8858911 | 2.1609298 | 0.0000000 | 0.4666667 | 20 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 5 | 7 | 0 | 0 | 0 | 1 | 5.34918 | 85.5680 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
| 95465-99-9 | O=P(OCC)(SC(C)CC)SC(C)CC | 8.5570097 | 12.455509 | -2.5313194 | 12.455509 | 0.4017958 | 0.5665946 | 270.400 | 247.216 | 270.08771 | 92 | 0 | 0.3131934 | -0.3138697 | 0.3138697 | 0.3131934 | 1.0666667 | 1.4666667 | 1.7333333 | 4.3716652 | 195.599069 | 11.897341 | 10.356228 | 12.883648 | 6.969674 | 5.5828939 | 10.1771866 | 3.5135377 | 11.5398963 | 2.0551318 | 10.4225828 | 0.8336614 | 10.2785771 | 0.89 | 1.305140e+03 | 15.890000 | 8.0507302 | 6.9332461 | 102.25693 | 4.523747 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.772558 | 4.565048 | 0.000000 | 0.000000 | 0.000000 | 50.458398 | 19.765380 | 10.499876 | 6.606882 | 9.088795 | 28.536008 | 0.000000 | 0.000000 | 0.000000 | 57.960205 | 6.606882 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 28.536008 | 17.106758 | 9.088795 | 0.000000 | 47.460329 | 0.000000 | 0.000000 | 0.000000 | 0 | 26.30 | 5.772558 | 4.565048 | 0 | 0.000000 | 17.106758 | 12.841643 | 22.763450 | 0.000000 | 6.923737 | 27.694949 | 4.523747 | 17.9114352 | 3.023148 | 0.0000000 | 0.8035916 | 0.0000000 | -2.5313194 | 0.0000000 | 2.0611050 | 10.8709284 | 0.0000000 | 1.0000000 | 15 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 8 | 0 | 0 | 0 | 0 | 5.19440 | 73.9205 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 1563-66-2 | O=C(Oc2cccc1c2(OC(C)(C)C1))NC | 7.3718143 | 11.153531 | -0.4845314 | 11.153531 | 0.2316592 | 0.7897379 | 221.256 | 206.136 | 221.10519 | 86 | 0 | 0.4119717 | -0.4833023 | 0.4833023 | 0.4119717 | 1.5000000 | 2.2500000 | 2.9375000 | 2.2980828 | 426.272091 | 11.759149 | 9.663903 | 9.663903 | 7.515968 | 5.2217444 | 5.2217444 | 4.4224477 | 4.4224477 | 2.4617588 | 2.4617588 | 1.8186274 | 1.8186274 | -1.71 | 4.481112e+03 | 10.796108 | 3.7007502 | 1.9573743 | 94.55370 | 14.790515 | 5.601051 | 11.499024 | 0.000000 | 0.000000 | 6.093240 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 12.132734 | 19.913842 | 19.031945 | 0.000000 | 14.268263 | 6.093240 | 0.000000 | 5.316789 | 0.000000 | 25.869347 | 7.047672 | 23.762553 | 0 | 11.499024 | 14.790515 | 4.794537 | 11.499024 | 0.000000 | 18.741963 | 6.420822 | 0.000000 | 19.410926 | 18.199101 | 0.000000 | 0.000000 | 0 | 47.56 | 6.093240 | 4.794537 | 0 | 5.601051 | 11.499024 | 11.984273 | 7.047672 | 6.066367 | 25.980208 | 5.316789 | 9.473726 | 10.8904734 | 0.000000 | 11.1535308 | 2.4086456 | 0.8437140 | 1.1514120 | 5.5814820 | 0.3421327 | 4.0211749 | 1.5241014 | 0.4166667 | 16 | 1 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 1 | 4 | 1 | 0 | 0 | 0 | 2 | 2.11830 | 59.9367 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 55285-14-8 | O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCCC)CCCC | 8.4043889 | 12.557380 | -0.3799046 | 12.557380 | 0.2613092 | 0.5441258 | 380.554 | 348.298 | 380.21336 | 146 | 0 | 0.4257019 | -0.4833023 | 0.4833023 | 0.4257019 | 1.2307692 | 1.8846154 | 2.5000000 | 1.9767801 | 598.719132 | 19.156490 | 16.709219 | 17.525715 | 12.358504 | 9.5543823 | 10.2846790 | 7.3661415 | 8.5935612 | 4.2694380 | 5.2595467 | 2.8949950 | 3.7668379 | -1.40 | 5.331909e+05 | 20.906396 | 9.5110592 | 5.8102757 | 161.83691 | 9.473726 | 5.601051 | 11.499024 | 0.000000 | 0.000000 | 6.093240 | 0.000000 | 13.404969 | 0.000000 | 0.000000 | 38.821852 | 32.755485 | 44.255419 | 0.000000 | 14.268263 | 18.227201 | 0.000000 | 8.610432 | 0.000000 | 65.400108 | 20.137185 | 23.762553 | 0 | 11.499024 | 9.473726 | 4.794537 | 11.499024 | 12.133961 | 40.441908 | 6.420822 | 0.000000 | 58.941687 | 18.199101 | 0.000000 | 0.000000 | 0 | 42.01 | 0.000000 | 4.794537 | 0 | 11.694291 | 11.499024 | 50.757072 | 12.133961 | 17.419255 | 25.980208 | 18.152690 | 9.473726 | 15.4167913 | 1.436321 | 12.5573802 | 0.0000000 | 0.8249170 | 1.1919106 | 5.7299998 | 4.9581974 | 10.3786764 | 1.7558058 | 0.6500000 | 26 | 0 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 0 | 6 | 9 | 0 | 0 | 0 | 2 | 5.29610 | 107.6200 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 500008-45-7 | O=C(Nc1c(cc(cc1C)Cl)C(=O)NC)c3cc(nn3(c2ncccc2Cl))Br | 7.6196420 | 13.004830 | -0.4902822 | 13.004830 | 0.1848904 | 0.5810426 | 483.153 | 469.041 | 480.97079 | 144 | 0 | 0.2740379 | -0.3550440 | 0.3550440 | 0.2740379 | 1.1785714 | 1.9285714 | 2.6071429 | 2.0468235 | 1083.833073 | 20.421921 | 14.756132 | 17.853987 | 13.311770 | 8.0152137 | 9.5641409 | 5.7514328 | 7.4075461 | 3.8623704 | 4.7631258 | 2.6089951 | 3.4587907 | -2.42 | 1.905465e+06 | 20.317757 | 8.2993751 | 4.0357533 | 178.72909 | 10.633577 | 10.297124 | 5.817863 | 0.000000 | 11.814360 | 0.000000 | 9.589074 | 9.665781 | 5.098682 | 0.000000 | 23.201880 | 52.682601 | 24.333516 | 16.273471 | 9.589074 | 56.633569 | 0.000000 | 20.081252 | 0.000000 | 6.923737 | 12.364461 | 67.997973 | 0 | 5.817863 | 10.633577 | 5.687386 | 0.000000 | 39.131824 | 33.626495 | 0.000000 | 6.923737 | 26.409905 | 41.131875 | 10.045267 | 5.817863 | 0 | 88.91 | 5.907180 | 9.589074 | 0 | 17.164559 | 31.717163 | 0.000000 | 23.862209 | 31.319682 | 0.000000 | 36.646181 | 23.201880 | 1.7553322 | 15.529070 | 29.4114395 | 10.2709710 | 1.4275194 | -0.5572006 | 8.0083922 | 1.5471387 | 1.7467927 | 1.4994337 | 0.1111111 | 28 | 2 | 7 | 0 | 0 | 0 | 1 | 2 | 3 | 5 | 2 | 10 | 4 | 0 | 0 | 0 | 3 | 4.25692 | 111.6014 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 1698-60-8 | O=C1C(=C(N)C=NN1c2ccccc2)Cl | 3.2251134 | 11.678522 | -0.4140123 | 11.678522 | 0.0056916 | 0.7933823 | 221.647 | 213.583 | 221.03559 | 76 | 0 | 0.2918754 | -0.3960485 | 0.3960485 | 0.2918754 | 1.2666667 | 1.9333333 | 2.6000000 | 2.6602820 | 536.108919 | 10.836499 | 7.722092 | 8.478021 | 7.198377 | 4.2865527 | 4.6645172 | 2.9663987 | 3.3443631 | 1.9466364 | 2.3265214 | 1.1986166 | 1.3274657 | -1.81 | 3.255848e+03 | 9.733912 | 3.7444776 | 1.7121179 | 90.91090 | 5.733668 | 5.022633 | 0.000000 | 0.000000 | 5.559267 | 0.000000 | 4.794537 | 0.000000 | 9.780485 | 0.000000 | 29.800041 | 12.132734 | 0.000000 | 17.571616 | 0.000000 | 17.288326 | 0.000000 | 9.780485 | 0.000000 | 0.000000 | 5.733668 | 51.905116 | 0 | 5.687386 | 11.292934 | 5.687386 | 0.000000 | 11.600940 | 9.780485 | 0.000000 | 0.000000 | 0.000000 | 41.323216 | 5.022633 | 5.687386 | 0 | 60.91 | 5.559267 | 4.794537 | 0 | 10.710020 | 5.687386 | 0.000000 | 10.878647 | 12.132734 | 18.199101 | 5.098682 | 17.334607 | 1.2070370 | 5.734370 | 11.6785223 | 3.8979195 | 5.8914300 | 0.0000000 | 9.0106286 | 1.3578704 | 0.0000000 | 0.0000000 | 0.0000000 | 15 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 1 | 5 | 1 | 0 | 0 | 0 | 2 | 1.46810 | 59.2564 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 1897-45-6 | N#Cc1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl | 6.6923246 | 8.704536 | -0.0746296 | 8.704536 | 0.0362654 | 0.5249704 | 265.914 | 265.914 | 263.88156 | 70 | 0 | 0.1023787 | -0.1923229 | 0.1923229 | 0.1023787 | 0.6428571 | 1.0000000 | 1.2857143 | 3.7817196 | 440.580476 | 10.878315 | 6.406285 | 9.430001 | 6.540111 | 3.2031425 | 4.7150004 | 2.2295357 | 3.7413936 | 1.4869821 | 3.1923041 | 0.8298680 | 1.8999259 | -0.64 | 1.177312e+03 | 11.434850 | 4.2556355 | 1.6287921 | 100.15951 | 0.000000 | 12.138443 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 10.523783 | 0.000000 | 46.403760 | 0.000000 | 0.000000 | 31.217436 | 0.000000 | 46.403760 | 10.523783 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 31.217436 | 0 | 12.138443 | 0.000000 | 0.000000 | 0.000000 | 46.403760 | 0.000000 | 0.000000 | 22.662226 | 11.126903 | 0.000000 | 20.090533 | 0.000000 | 0 | 47.58 | 0.000000 | 0.000000 | 0 | 31.217436 | 0.000000 | 0.000000 | 0.000000 | 12.138443 | 0.000000 | 0.000000 | 56.927543 | 0.0000000 | 22.811977 | 0.0000000 | 17.2207086 | -0.0846605 | 0.0000000 | 3.4964198 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 14 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 4.04356 | 55.9120 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 2921-88-2 | n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl | 9.5448119 | 5.937656 | -2.9184788 | 5.937656 | 0.0521296 | 0.5483413 | 350.591 | 339.503 | 348.92628 | 102 | 0 | 0.3813559 | -0.4039620 | 0.4039620 | 0.3813559 | 1.1666667 | 1.7222222 | 2.2222222 | 3.0061252 | 464.616237 | 13.759149 | 9.652878 | 13.631588 | 8.414833 | 5.0174953 | 8.7074273 | 2.9220286 | 7.0294819 | 1.6272346 | 4.9724329 | 1.0046271 | 3.5945294 | 0.39 | 6.946358e+03 | 16.444377 | 7.2465633 | 4.4942479 | 125.74118 | 4.523747 | 5.022633 | 5.153110 | 5.879988 | 0.000000 | 6.718607 | 9.047494 | 0.000000 | 4.983979 | 0.000000 | 34.802820 | 19.913842 | 11.806856 | 18.236397 | 13.571241 | 53.328283 | 0.000000 | 4.983979 | 0.000000 | 13.847474 | 13.213764 | 21.264744 | 0 | 5.879988 | 4.523747 | 0.000000 | 5.879988 | 41.521427 | 18.197742 | 20.854350 | 0.000000 | 13.847474 | 6.066367 | 15.198376 | 0.000000 | 0 | 40.58 | 6.718607 | 0.000000 | 0 | 21.078365 | 13.213764 | 0.000000 | 6.066367 | 13.847474 | 0.000000 | 4.983979 | 60.180917 | 16.0561135 | 22.674650 | 3.9021975 | 0.4988730 | 0.0000000 | 0.0521296 | 1.4219668 | 0.0000000 | 1.3662916 | 0.0000000 | 0.4444444 | 18 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 0 | 9 | 6 | 0 | 0 | 0 | 1 | 4.71810 | 77.4320 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 5598-13-0 | n1c(OP(OC)(OC)=S)c(cc(c1Cl)Cl)Cl | 8.7304323 | 5.851276 | -2.8802844 | 5.851276 | 0.0306481 | 0.6201561 | 322.537 | 315.481 | 320.89498 | 90 | 0 | 0.3808309 | -0.4039743 | 0.4039743 | 0.3808309 | 1.1875000 | 1.7500000 | 2.2500000 | 3.0637669 | 437.130382 | 12.344935 | 8.238664 | 12.217375 | 7.414833 | 3.8424280 | 7.5323601 | 2.4516278 | 6.7729800 | 1.5000216 | 4.8527654 | 0.7474981 | 2.1906869 | 0.39 | 2.823240e+03 | 14.451013 | 5.8250514 | 3.4390452 | 113.01130 | 13.571241 | 5.022633 | 5.153110 | 5.879988 | 0.000000 | 6.718607 | 0.000000 | 0.000000 | 4.983979 | 0.000000 | 34.802820 | 6.066367 | 26.026451 | 5.022633 | 13.571241 | 53.328283 | 0.000000 | 4.983979 | 0.000000 | 0.000000 | 14.219595 | 21.264744 | 0 | 5.879988 | 4.523747 | 0.000000 | 5.879988 | 41.521427 | 19.203574 | 20.854350 | 0.000000 | 0.000000 | 6.066367 | 15.198376 | 0.000000 | 0 | 40.58 | 6.718607 | 0.000000 | 0 | 21.078365 | 0.000000 | 0.000000 | 20.285962 | 0.000000 | 0.000000 | 4.983979 | 60.180917 | 15.1077801 | 22.270117 | 3.8336034 | 0.4673147 | 0.0000000 | 0.0306481 | 1.4015586 | 0.0000000 | -2.8802844 | 2.7414843 | 0.2857143 | 16 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 0 | 9 | 4 | 0 | 0 | 0 | 1 | 3.93790 | 68.1980 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 143807-66-3 | O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c3ccc2OCCCc2c3C | 2.8828746 | 13.271588 | -0.5876806 | 13.271588 | 0.2253737 | 0.7619567 | 394.515 | 364.275 | 394.22564 | 154 | 0 | 0.2723008 | -0.4932878 | 0.4932878 | 0.2723008 | 1.0344828 | 1.6896552 | 2.3103448 | 1.9144735 | 937.078625 | 21.344570 | 18.180030 | 18.180030 | 13.574406 | 10.0681558 | 10.0681558 | 8.7955268 | 8.7955268 | 5.1846786 | 5.1846786 | 3.7670933 | 3.7670933 | -2.82 | 1.999269e+06 | 20.902543 | 7.8959255 | 4.4434387 | 172.57839 | 4.736863 | 5.749512 | 0.000000 | 0.000000 | 11.814360 | 0.000000 | 15.014866 | 5.008913 | 0.000000 | 0.000000 | 17.193270 | 89.776438 | 11.126903 | 12.145807 | 14.325937 | 11.814360 | 0.000000 | 10.434704 | 0.000000 | 59.922992 | 6.606882 | 63.712544 | 0 | 5.749512 | 10.162654 | 0.000000 | 5.749512 | 0.000000 | 28.969079 | 6.420822 | 20.771212 | 70.161817 | 30.331835 | 0.000000 | 0.000000 | 0 | 58.64 | 5.538925 | 9.589074 | 0 | 11.814360 | 17.733785 | 40.844961 | 5.008913 | 6.066367 | 65.807891 | 5.425791 | 4.736863 | 5.6965640 | 0.000000 | 26.4037995 | 1.4294991 | 7.4155454 | 0.3374164 | 9.3465143 | 1.8382889 | 12.2823724 | 0.0000000 | 0.4166667 | 29 | 1 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 1 | 5 | 2 | 0 | 0 | 0 | 3 | 4.52256 | 114.2997 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 1031756-98-5 | O=C(Nc1c(cc(cc1Br)Cl)C(=O)NC(C)C2CC2)c4cc(nn4(c3ncccc3Cl))Br | 6.8712052 | 13.236100 | -0.5025615 | 13.236100 | 0.0347156 | 0.3693254 | 602.114 | 584.978 | 598.91260 | 166 | 0 | 0.2740603 | -0.3492402 | 0.3492402 | 0.2740603 | 1.1875000 | 1.9375000 | 2.6250000 | 1.6719305 | 1212.895841 | 22.990835 | 16.703011 | 21.386862 | 15.240091 | 9.7200512 | 12.0619767 | 7.4368004 | 9.9472506 | 5.0778969 | 6.6040703 | 3.2645182 | 4.7508891 | -1.94 | 2.081787e+07 | 23.226004 | 9.5063950 | 5.0069054 | 210.68563 | 10.633577 | 10.297124 | 5.817863 | 0.000000 | 11.814360 | 0.000000 | 9.589074 | 9.665781 | 5.098682 | 0.000000 | 23.201880 | 81.808643 | 27.800404 | 16.273471 | 9.589074 | 72.563513 | 0.000000 | 20.081252 | 5.917906 | 25.807221 | 5.316789 | 66.907241 | 0 | 5.817863 | 10.633577 | 5.687386 | 0.000000 | 55.061768 | 32.620664 | 0.000000 | 5.917906 | 40.611834 | 45.604594 | 10.045267 | 5.817863 | 0 | 88.91 | 5.907180 | 9.589074 | 0 | 23.206400 | 36.544337 | 12.841643 | 10.748170 | 30.462312 | 6.923737 | 52.576125 | 23.201880 | 2.2359824 | 19.143120 | 30.4282860 | 10.7767910 | 0.7353179 | -0.0338482 | 8.0513598 | 3.7462283 | 1.9723182 | 0.0000000 | 0.2380952 | 32 | 2 | 7 | 1 | 0 | 1 | 1 | 2 | 3 | 5 | 2 | 11 | 6 | 1 | 0 | 1 | 4 | 5.87970 | 130.8264 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 39515-40-7 | N#CC(OC(=O)C1C(C=C(C)C)C1(C)(C))c3cccc(Oc2ccccc2)c3 | 8.9408973 | 12.697586 | -0.9624292 | 12.697586 | 0.1462027 | 0.4710029 | 375.468 | 350.268 | 375.18344 | 144 | 0 | 0.3112837 | -0.4573708 | 0.4573708 | 0.3112837 | 1.1071429 | 1.7857143 | 2.4285714 | 1.7214815 | 920.366489 | 20.311190 | 16.677512 | 16.677512 | 13.323736 | 9.4065739 | 9.4065739 | 8.0024690 | 8.0024690 | 5.1685176 | 5.1685176 | 3.5221659 | 3.5221659 | -3.06 | 2.171247e+06 | 19.694709 | 7.8975949 | 4.2554822 | 165.95356 | 9.473726 | 17.568245 | 0.000000 | 6.103966 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 5.261892 | 0.000000 | 55.828434 | 49.445839 | 5.563452 | 5.917906 | 14.268263 | 5.969305 | 5.261892 | 0.000000 | 17.250803 | 33.798915 | 0.000000 | 71.809880 | 0 | 17.568245 | 4.736863 | 0.000000 | 11.499024 | 0.000000 | 5.969305 | 9.531400 | 28.581915 | 39.362367 | 66.246428 | 0.000000 | 0.000000 | 0 | 59.32 | 6.103966 | 10.056429 | 0 | 23.220108 | 17.062475 | 0.000000 | 5.573105 | 18.199101 | 50.245677 | 25.992716 | 9.473726 | 11.3921197 | 0.000000 | 12.6975862 | 9.5726280 | 1.6292339 | 0.8992024 | 18.5917755 | 1.1502987 | 8.1504890 | 0.0000000 | 0.3333333 | 28 | 0 | 4 | 1 | 0 | 1 | 2 | 0 | 2 | 4 | 0 | 4 | 6 | 1 | 0 | 1 | 3 | 5.82518 | 107.5960 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 333-41-5 | n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C | 8.4834304 | 5.684815 | -2.7681047 | 5.684815 | 0.2215665 | 0.7176159 | 304.352 | 283.184 | 304.10105 | 108 | 0 | 0.3813041 | -0.4055368 | 0.4055368 | 0.3813041 | 1.2105263 | 1.7894737 | 2.2631579 | 2.9903766 | 458.287760 | 14.466255 | 12.043548 | 13.754472 | 8.897996 | 6.3411379 | 8.8971765 | 4.2345127 | 7.1695526 | 2.1441657 | 4.5597471 | 1.3875434 | 3.3841277 | -0.55 | 1.095955e+04 | 16.504200 | 7.2904051 | 5.1462142 | 119.51080 | 4.523747 | 5.824404 | 0.000000 | 5.879988 | 0.000000 | 6.718607 | 9.047494 | 4.983979 | 4.983979 | 0.000000 | 13.847474 | 20.771212 | 29.485057 | 13.213764 | 13.571241 | 18.525463 | 0.000000 | 9.967957 | 0.000000 | 40.536592 | 13.213764 | 17.584700 | 0 | 5.879988 | 4.523747 | 0.000000 | 5.879988 | 6.718607 | 23.181721 | 20.854350 | 6.923737 | 45.131187 | 6.066367 | 0.000000 | 0.000000 | 0 | 53.47 | 6.718607 | 0.000000 | 0 | 5.917906 | 19.093752 | 11.518332 | 0.000000 | 6.066367 | 34.618686 | 9.967957 | 25.378098 | 16.5550217 | 5.318433 | 8.7112935 | 0.0000000 | 0.8363398 | 1.3659926 | 1.7410417 | 0.0000000 | 7.7774338 | 0.0000000 | 0.6666667 | 19 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 0 | 7 | 7 | 0 | 0 | 0 | 1 | 3.58472 | 79.0230 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 104653-34-1 | O=C2c1ccccc1SC(O)=C2C6c3ccccc3CC(c4ccc(cc4)c5ccc(cc5)Br)C6 | 8.0885468 | 13.570313 | -0.1347628 | 13.570313 | 0.0528802 | 0.2506939 | 539.494 | 516.310 | 538.06021 | 172 | 0 | 0.1951367 | -0.4991449 | 0.4991449 | 0.1951367 | 0.8000000 | 1.4571429 | 2.2285714 | 1.4072371 | 1586.056615 | 23.940582 | 18.948193 | 21.350686 | 17.080520 | 11.7667201 | 13.3762149 | 9.1632242 | 11.1095486 | 7.1384992 | 8.6563362 | 5.3895300 | 6.6243853 | -3.21 | 1.600291e+08 | 22.266417 | 9.1022361 | 4.1110316 | 216.21244 | 5.106527 | 0.000000 | 10.491998 | 0.000000 | 0.000000 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 100.063135 | 70.842275 | 20.476770 | 5.563452 | 5.106527 | 37.352874 | 0.000000 | 0.000000 | 0.000000 | 24.677455 | 0.000000 | 134.011726 | 0 | 16.190110 | 5.428790 | 0.000000 | 5.063207 | 27.266730 | 5.106527 | 6.420822 | 0.000000 | 40.510440 | 106.329130 | 0.000000 | 21.213047 | 0 | 37.30 | 0.000000 | 9.901065 | 0 | 22.327810 | 10.949676 | 27.577734 | 33.590592 | 0.000000 | 30.331835 | 82.659982 | 0.000000 | 1.8919554 | 4.804428 | 13.5703133 | 11.8438190 | 6.5322323 | 0.1329577 | 33.0866252 | 1.7210020 | 0.0000000 | 0.0000000 | 0.1290323 | 35 | 1 | 2 | 1 | 0 | 1 | 4 | 1 | 5 | 3 | 1 | 4 | 3 | 0 | 0 | 0 | 6 | 8.25850 | 148.6848 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 149961-52-4 | O=C(NC)C(=NOC)c1ccccc1COc2cc(ccc2C)C | 6.9182938 | 12.064890 | -0.3092258 | 12.064890 | 0.2223742 | 0.6556409 | 326.396 | 304.220 | 326.16304 | 126 | 0 | 0.2732063 | -0.4886034 | 0.4886034 | 0.2732063 | 1.1666667 | 1.9166667 | 2.6250000 | 2.2993200 | 754.027162 | 17.526733 | 14.420517 | 14.420517 | 11.562081 | 7.6802902 | 7.6802902 | 5.4163657 | 5.4163657 | 3.6240195 | 3.6240195 | 2.3181315 | 2.3181315 | -2.82 | 2.371940e+05 | 17.532554 | 8.1504183 | 4.1295953 | 141.83093 | 14.891240 | 19.466191 | 5.711685 | 0.000000 | 5.907180 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 41.553915 | 36.604196 | 12.611123 | 0.000000 | 14.368989 | 11.618865 | 0.000000 | 5.316789 | 5.155713 | 20.454356 | 14.157469 | 64.718375 | 0 | 5.749512 | 10.053652 | 0.000000 | 5.749512 | 0.000000 | 25.776334 | 16.239008 | 13.847474 | 22.253806 | 47.620282 | 0.000000 | 0.000000 | 0 | 59.92 | 0.000000 | 4.794537 | 0 | 11.618865 | 12.170333 | 22.439866 | 7.109797 | 7.047672 | 56.312044 | 10.472501 | 9.574452 | 5.9584935 | 0.000000 | 16.8851861 | 6.4369469 | 3.9657605 | 0.5194560 | 13.5681992 | 0.0000000 | 4.3595178 | 2.9731066 | 0.2631579 | 24 | 1 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 1 | 5 | 6 | 0 | 0 | 0 | 2 | 2.97894 | 94.3027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 131-72-6 | O=C(Oc1c(cc(cc1C(C)CCCCCC)N+[O-])N+[O-])C=CC | 7.9383767 | 11.814622 | -0.7653013 | 11.814622 | 0.2160264 | 0.1431643 | 364.398 | 340.206 | 364.16344 | 142 | 0 | 0.3355671 | -0.4156641 | 0.4156641 | 0.3355671 | 1.1923077 | 1.8846154 | 2.4230769 | 3.3348951 | 699.166888 | 19.689870 | 15.266202 | 15.266202 | 12.310968 | 8.6253225 | 8.6253225 | 6.0689472 | 6.0689472 | 4.0173413 | 4.0173413 | 2.6418273 | 2.6418273 | -2.77 | 3.435283e+05 | 21.273048 | 10.2729573 | 5.9447441 | 151.70212 | 4.736863 | 0.000000 | 0.000000 | 5.749512 | 5.687386 | 11.656692 | 20.228637 | 4.794537 | 0.000000 | 0.000000 | 45.606781 | 19.262465 | 17.705839 | 15.912989 | 19.378022 | 17.344078 | 0.000000 | 0.000000 | 0.000000 | 58.793226 | 0.000000 | 50.076862 | 0 | 5.749512 | 4.736863 | 11.374773 | 5.749512 | 0.000000 | 15.815927 | 4.794537 | 20.228637 | 64.356677 | 24.284774 | 0.000000 | 0.000000 | 0 | 112.58 | 27.190700 | 25.023174 | 0 | 11.667418 | 11.984273 | 37.825674 | 12.142387 | 6.923737 | 6.923737 | 6.923737 | 4.736863 | 5.1717246 | 0.000000 | 32.9000708 | 22.5334389 | -0.6614319 | -1.1995928 | 2.0846597 | 7.3133417 | 5.5244556 | 0.0000000 | 0.5000000 | 26 | 0 | 8 | 0 | 0 | 0 | 1 | 0 | 1 | 6 | 0 | 8 | 10 | 0 | 0 | 0 | 1 | 5.05840 | 97.3738 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
| 66230-04-4 | N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3 | 9.1918131 | 12.951075 | -1.0366911 | 12.951075 | 0.0085494 | 0.4005275 | 419.908 | 397.732 | 419.12882 | 152 | 0 | 0.3148366 | -0.4573708 | 0.4573708 | 0.3148366 | 0.9000000 | 1.5666667 | 2.2000000 | 1.7833640 | 1026.264316 | 21.509861 | 16.787527 | 17.543456 | 14.473565 | 9.6609403 | 10.0389048 | 7.2068696 | 7.6433054 | 4.6407308 | 4.8927071 | 3.1873934 | 3.3133815 | -3.29 | 5.447091e+06 | 21.419615 | 9.9551497 | 5.4019260 | 181.18464 | 9.473726 | 17.568245 | 0.000000 | 6.103966 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 5.261892 | 0.000000 | 67.912984 | 47.879560 | 10.586085 | 5.917906 | 14.268263 | 17.570245 | 5.261892 | 0.000000 | 5.917906 | 25.869347 | 0.000000 | 95.012308 | 0 | 17.568245 | 4.736863 | 0.000000 | 11.499024 | 11.600940 | 5.969305 | 9.531400 | 17.249019 | 36.996250 | 78.862772 | 5.022633 | 0.000000 | 0 | 59.32 | 17.991178 | 10.056429 | 0 | 5.917906 | 22.085109 | 5.563452 | 0.000000 | 36.398202 | 56.312044 | 6.069221 | 21.074666 | 11.4329072 | 5.964055 | 12.9510749 | 10.2478323 | 1.3566156 | 0.2886670 | 25.5252281 | -1.0366911 | 3.8814224 | 0.0000000 | 0.2000000 | 30 | 0 | 4 | 0 | 0 | 0 | 3 | 0 | 3 | 4 | 0 | 5 | 7 | 0 | 0 | 0 | 3 | 6.67998 | 116.4350 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 64-17-5 | OCC | 0.6582206 | 7.569444 | 0.2500000 | 7.569444 | 0.2500000 | 0.4068080 | 46.069 | 40.021 | 46.04186 | 20 | 0 | 0.0402206 | -0.3966637 | 0.3966637 | 0.0402206 | 2.0000000 | 2.0000000 | 2.0000000 | 1.6329932 | 2.754888 | 2.707107 | 2.154320 | 2.154320 | 1.414214 | 1.0233345 | 1.0233345 | 0.3162278 | 0.3162278 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | -0.04 | 2.754888e+00 | 2.960000 | 1.9600000 | 1.9600000 | 19.89843 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 6.606882 | 0.000000 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 6.606882 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.713409 | 0.000000 | 0.000000 | 6.923737 | 0.000000 | 0.000000 | 0.000000 | 0 | 20.23 | 0.000000 | 0.000000 | 0 | 6.606882 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 0.000000 | 0.000000 | 5.106527 | 0.0000000 | 0.000000 | 0.0000000 | 7.5694444 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 1.9305556 | 0.0000000 | 1.0000000 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | -0.00140 | 12.7598 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 126801-58-9 | O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)Oc2ccccc2(OCC) | 3.1132246 | 12.063361 | -4.4862467 | 12.063361 | 0.0704170 | 0.6742035 | 398.397 | 380.253 | 398.08962 | 146 | 0 | 0.4107652 | -0.4899249 | 0.4899249 | 0.4107652 | 1.0740741 | 1.6666667 | 2.2222222 | 2.0854976 | 882.538485 | 19.863597 | 14.754272 | 15.570768 | 12.862835 | 7.5861511 | 8.9943994 | 4.7496662 | 6.0287053 | 2.8889378 | 3.7233077 | 1.8423488 | 2.5361853 | -3.28 | 7.578131e+05 | 20.037079 | 8.8913670 | 5.8826403 | 155.43771 | 18.393674 | 0.000000 | 11.499024 | 17.708316 | 0.000000 | 16.335279 | 5.316789 | 9.516632 | 18.385754 | 0.000000 | 12.132734 | 19.056471 | 0.000000 | 26.892844 | 31.606009 | 22.283619 | 0.000000 | 14.690052 | 0.000000 | 6.923737 | 26.143266 | 30.331835 | 0 | 23.259000 | 28.432558 | 10.742876 | 23.259000 | 0.000000 | 45.243346 | 10.304165 | 0.000000 | 6.923737 | 30.331835 | 0.000000 | 0.000000 | 0 | 137.97 | 16.335279 | 13.212334 | 0 | 29.207340 | 6.606882 | 0.000000 | 32.418696 | 23.778566 | 0.000000 | 15.284746 | 18.393674 | 45.8154053 | 0.000000 | 19.6566563 | 2.1503359 | 0.0000000 | 0.1416782 | 6.3727517 | 0.0000000 | 2.0443759 | -1.7645367 | 0.2666667 | 27 | 2 | 11 | 0 | 0 | 0 | 1 | 1 | 2 | 9 | 2 | 12 | 8 | 0 | 0 | 0 | 2 | 1.33780 | 94.4492 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 107-06-2 | C(CCl)Cl | 2.5975197 | 5.054012 | 0.5570988 | 5.054012 | 0.5570988 | 0.4363042 | 98.960 | 94.928 | 97.96901 | 26 | 0 | 0.0358892 | -0.1254234 | 0.1254234 | 0.0358892 | 1.0000000 | 1.2500000 | 1.2500000 | 1.9747449 | 6.000000 | 3.414214 | 2.170142 | 3.682000 | 1.914214 | 1.0345225 | 2.1035675 | 0.3779645 | 1.1338934 | 0.0714286 | 0.6428571 | 0.0000000 | 0.0000000 | 0.58 | 6.854753e+00 | 4.580000 | 3.5800000 | 2.5800000 | 35.71073 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.201880 | 0.000000 | 0.000000 | 11.760007 | 0.000000 | 0.000000 | 23.201880 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.760007 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.201880 | 11.760007 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 0.00 | 0.000000 | 0.000000 | 0 | 0.000000 | 11.760007 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.201880 | 0.0000000 | 10.108025 | 0.0000000 | 0.0000000 | 0.0000000 | 1.1141975 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 1.0000000 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1.46400 | 21.4400 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 80844-07-1 | O(c1ccccc1)c2cccc(c2)COCC(c3ccc(OCC)cc3)(C)C | 8.6904516 | 6.035054 | -0.0804627 | 6.035054 | 0.0804627 | 0.4340328 | 376.496 | 348.272 | 376.20384 | 146 | 0 | 0.1272900 | -0.4938898 | 0.4938898 | 0.1272900 | 0.7500000 | 1.4642857 | 2.1785714 | 1.5545649 | 854.476138 | 19.821780 | 16.851619 | 16.851619 | 13.564811 | 9.6960294 | 9.6960294 | 7.3965923 | 7.3965923 | 4.5557841 | 4.5557841 | 2.9997640 | 2.9997640 | -2.78 | 2.265729e+06 | 19.967198 | 9.4263993 | 5.6064662 | 167.44082 | 14.210589 | 17.248535 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 56.312044 | 54.448843 | 5.414991 | 19.820646 | 14.210589 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 32.793084 | 13.213764 | 89.989675 | 0 | 17.248535 | 9.473726 | 0.000000 | 17.248535 | 0.000000 | 13.213764 | 16.758735 | 0.000000 | 31.898115 | 78.862772 | 0.000000 | 0.000000 | 0 | 27.69 | 0.000000 | 0.000000 | 0 | 5.414991 | 19.820646 | 22.811987 | 5.563452 | 0.000000 | 67.587408 | 32.046576 | 14.210589 | 17.4574049 | 0.000000 | 0.0000000 | 0.0000000 | 2.2464258 | 2.5495127 | 26.0969329 | 0.0000000 | 8.2330570 | 0.0000000 | 0.2800000 | 28 | 0 | 3 | 0 | 0 | 0 | 3 | 0 | 3 | 3 | 0 | 3 | 9 | 0 | 0 | 0 | 3 | 6.37200 | 113.2510 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 153233-91-1 | Fc1cccc(F)c1C3=NC(c2ccc(cc2(OCC))C(C)(C)C)CO3 | 7.7043801 | 13.990480 | -0.6828591 | 13.990480 | 0.0065311 | 0.7530843 | 359.416 | 336.232 | 359.16969 | 138 | 0 | 0.2224587 | -0.4935016 | 0.4935016 | 0.2224587 | 1.1538462 | 1.8461538 | 2.4615385 | 1.9831115 | 820.140101 | 18.896977 | 15.475305 | 15.475305 | 12.307880 | 8.7314497 | 8.7314497 | 7.2933307 | 7.2933307 | 4.3660677 | 4.3660677 | 2.9287814 | 2.9287814 | -2.43 | 7.292060e+05 | 18.363745 | 7.0588275 | 3.5688872 | 152.22063 | 9.473726 | 35.596128 | 0.000000 | 5.897745 | 0.000000 | 0.000000 | 0.000000 | 13.773235 | 0.000000 | 0.000000 | 38.970313 | 36.101280 | 5.563452 | 6.606882 | 18.254556 | 5.897745 | 0.000000 | 0.000000 | 4.992405 | 39.151780 | 13.213764 | 64.722999 | 0 | 5.749512 | 4.736863 | 8.780830 | 5.749512 | 0.000000 | 19.111509 | 10.151853 | 11.634442 | 50.427144 | 41.390607 | 0.000000 | 0.000000 | 0 | 30.82 | 11.634442 | 8.780830 | 0 | 29.524910 | 6.606882 | 16.876415 | 18.199101 | 0.000000 | 25.122838 | 25.763616 | 9.473726 | 39.2944363 | 0.000000 | 4.4193863 | 0.0000000 | 1.7640820 | -0.6430544 | 9.3578855 | 0.0000000 | 9.0572643 | 0.0000000 | 0.3809524 | 26 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 5 | 4 | 0 | 0 | 0 | 3 | 5.17910 | 97.8990 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 131807-57-3 | O=C4OC(c2ccc(Oc1ccccc1)cc2)(C(=O)N4(Nc3ccccc3))C | 7.0548451 | 12.904782 | -1.4125589 | 12.904782 | 0.4878881 | 0.7010615 | 374.396 | 356.252 | 374.12666 | 140 | 0 | 0.4370444 | -0.4573842 | 0.4573842 | 0.4370444 | 0.8214286 | 1.3928571 | 2.0357143 | 1.5286490 | 990.064931 | 19.562267 | 15.163111 | 15.163111 | 13.559499 | 8.7882997 | 8.7882997 | 6.4591014 | 6.4591014 | 4.4839869 | 4.4839869 | 2.9464220 | 2.9464220 | -3.80 | 3.320423e+06 | 17.605709 | 7.0752506 | 3.2745117 | 161.82950 | 9.473726 | 11.499024 | 0.000000 | 5.601051 | 5.907180 | 6.093240 | 10.220329 | 4.794537 | 0.000000 | 5.008913 | 48.530937 | 43.321940 | 5.563452 | 5.687386 | 19.062800 | 17.687806 | 0.000000 | 5.008913 | 0.000000 | 12.524788 | 5.425791 | 90.492591 | 0 | 11.499024 | 10.162654 | 10.481924 | 11.499024 | 0.000000 | 17.009332 | 15.132451 | 0.000000 | 12.487189 | 84.929139 | 0.000000 | 0.000000 | 0 | 67.87 | 17.601471 | 9.589074 | 0 | 0.000000 | 22.749861 | 5.008913 | 0.000000 | 55.454674 | 36.398202 | 5.425791 | 9.473726 | 11.1858306 | 0.000000 | 25.1865795 | 0.8925730 | 2.5548006 | 0.8432764 | 25.2596909 | -0.7491063 | 1.5763553 | 0.0000000 | 0.0909091 | 28 | 1 | 6 | 0 | 1 | 1 | 3 | 0 | 3 | 5 | 1 | 6 | 5 | 0 | 1 | 1 | 4 | 4.70000 | 103.7017 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22224-92-6 | O=P(Oc1ccc(c(c1)C)SC)(OCC)NC(C)C | 8.4406229 | 12.498018 | -3.2975935 | 12.498018 | 0.0175471 | 0.6028623 | 303.364 | 281.188 | 303.10580 | 108 | 0 | 0.4584390 | -0.4131702 | 0.4584390 | 0.4131702 | 1.4210526 | 2.1052632 | 2.5789474 | 2.9018754 | 465.201593 | 14.466255 | 12.096715 | 13.807638 | 8.897996 | 6.2650174 | 9.0324210 | 4.4217572 | 6.9637400 | 2.3072711 | 5.0870747 | 1.6226372 | 3.7510851 | -0.48 | 1.092735e+04 | 16.573996 | 7.3416360 | 5.1882213 | 119.40521 | 4.523747 | 5.749512 | 0.000000 | 0.000000 | 0.000000 | 7.746488 | 4.523747 | 9.652343 | 0.000000 | 11.761885 | 0.000000 | 57.713271 | 10.937324 | 6.606882 | 13.612543 | 19.508373 | 0.000000 | 5.087295 | 0.000000 | 38.632273 | 12.862651 | 23.762553 | 0 | 5.749512 | 9.611042 | 0.000000 | 5.749512 | 19.508373 | 18.904492 | 9.088795 | 6.923737 | 26.334663 | 23.094585 | 0.000000 | 0.000000 | 0 | 47.56 | 7.746488 | 4.565048 | 0 | 6.041841 | 12.356394 | 5.563452 | 4.895484 | 18.685622 | 45.226082 | 5.087295 | 9.047494 | 23.3021897 | 1.671529 | 1.1763065 | 2.8595874 | 1.0949957 | 0.5557716 | 5.6633936 | 2.0220942 | 7.9239477 | -3.2975935 | 0.5384615 | 19 | 1 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 1 | 6 | 7 | 0 | 0 | 0 | 1 | 4.23832 | 81.0922 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 120928-09-8 | n1cnc3ccccc3(c1OCCc2ccc(cc2)C(C)(C)C) | 7.8735616 | 5.869608 | 0.1893890 | 5.869608 | 0.1893890 | 0.7090803 | 306.409 | 284.233 | 306.17321 | 118 | 0 | 0.2239495 | -0.4767941 | 0.4767941 | 0.2239495 | 0.9130435 | 1.6521739 | 2.3913043 | 1.6484554 | 783.345889 | 16.286246 | 13.913042 | 13.913042 | 11.037825 | 7.9586815 | 7.9586815 | 6.7413557 | 6.7413557 | 3.9557471 | 3.9557471 | 2.5321018 | 2.5321018 | -2.42 | 1.864982e+05 | 15.474723 | 6.3679838 | 3.6747377 | 136.91266 | 4.736863 | 6.327320 | 0.000000 | 5.879988 | 0.000000 | 0.000000 | 0.000000 | 9.967957 | 0.000000 | 0.000000 | 57.169414 | 28.674628 | 6.420822 | 17.509807 | 4.736863 | 10.902925 | 0.000000 | 9.967957 | 0.000000 | 32.607024 | 6.606882 | 65.985160 | 0 | 5.879988 | 4.736863 | 0.000000 | 5.879988 | 0.000000 | 16.574839 | 11.835812 | 0.000000 | 31.898115 | 54.858257 | 0.000000 | 10.902925 | 0 | 35.01 | 0.000000 | 0.000000 | 0 | 5.414991 | 12.486870 | 17.323747 | 11.126903 | 6.327320 | 24.265468 | 55.004637 | 4.736863 | 5.8696083 | 0.000000 | 8.5007978 | 0.9565560 | 3.7239766 | 0.6545479 | 16.6730611 | 2.4152226 | 7.2895631 | 0.0000000 | 0.3000000 | 23 | 0 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 0 | 3 | 4 | 0 | 0 | 0 | 3 | 4.54880 | 93.8790 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 122-14-5 | O=N+c1ccc(OP(OC)(OC)=S)cc1C | 7.5083888 | 10.632363 | -2.7982460 | 10.632363 | 0.0282272 | 0.4679544 | 277.238 | 265.142 | 277.01738 | 94 | 0 | 0.3795196 | -0.4241225 | 0.4241225 | 0.3795196 | 1.3529412 | 1.9411765 | 2.3529412 | 2.9896495 | 470.454059 | 13.052042 | 9.575968 | 11.286891 | 7.914833 | 4.5777065 | 7.1337451 | 3.1090518 | 6.2579907 | 2.0293806 | 4.4762670 | 1.1677577 | 2.0958606 | -1.01 | 4.608980e+03 | 14.052539 | 5.5508452 | 3.4722754 | 103.89977 | 13.571241 | 5.749512 | 0.000000 | 0.000000 | 5.687386 | 6.718607 | 10.114318 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 19.056471 | 37.656270 | 4.923311 | 18.494553 | 24.212850 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 14.219595 | 33.876871 | 0 | 5.749512 | 4.523747 | 5.687386 | 5.749512 | 6.718607 | 19.142906 | 20.854350 | 17.038055 | 5.563452 | 18.199101 | 0.000000 | 0.000000 | 0 | 70.83 | 11.641918 | 10.114318 | 0 | 5.687386 | 11.312963 | 0.000000 | 32.418696 | 6.923737 | 0.000000 | 0.000000 | 25.378098 | 15.2868624 | 5.024586 | 10.1758596 | 10.6323629 | 0.5155014 | 0.3890123 | 4.3443519 | 0.0000000 | -1.1791014 | 2.7827875 | 0.3333333 | 17 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 6 | 0 | 8 | 5 | 0 | 0 | 0 | 1 | 2.79932 | 66.7644 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 39515-41-8 | N#CC(OC(=O)C1C(C)(C)C1(C)(C))c3cccc(Oc2ccccc2)c3 | 8.8191216 | 12.550565 | -0.9499784 | 12.550565 | 0.1226610 | 0.6900785 | 349.430 | 326.246 | 349.16779 | 134 | 0 | 0.3112266 | -0.4573708 | 0.4573708 | 0.3112266 | 1.0000000 | 1.6153846 | 2.1923077 | 1.7389462 | 835.191124 | 18.949383 | 15.522811 | 15.522811 | 12.269205 | 8.7012321 | 8.7012321 | 7.8100189 | 7.8100189 | 5.7474366 | 5.7474366 | 3.5044882 | 3.5044882 | -2.80 | 7.281809e+05 | 18.004989 | 6.4931070 | 3.1746627 | 153.91328 | 9.473726 | 17.568245 | 0.000000 | 6.103966 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 5.261892 | 0.000000 | 58.026784 | 35.095449 | 5.563452 | 5.917906 | 14.268263 | 5.969305 | 5.261892 | 0.000000 | 16.747887 | 33.798915 | 0.000000 | 60.160755 | 0 | 17.568245 | 4.736863 | 0.000000 | 11.499024 | 0.000000 | 5.969305 | 9.531400 | 28.079000 | 39.362367 | 54.597304 | 0.000000 | 0.000000 | 0 | 59.32 | 6.103966 | 10.056429 | 0 | 22.717192 | 17.062475 | 0.000000 | 0.000000 | 24.265468 | 30.331835 | 33.764170 | 9.473726 | 11.3252216 | 0.000000 | 12.5505647 | 9.5033307 | 0.3570329 | 0.7817082 | 18.5645418 | -0.9499784 | 8.2009118 | 0.0000000 | 0.3636364 | 26 | 0 | 4 | 1 | 0 | 1 | 2 | 0 | 2 | 4 | 0 | 4 | 5 | 1 | 0 | 1 | 3 | 5.26898 | 98.4560 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 134098-61-6 | O=C(OC(C)(C)C)c1ccc(cc1)CON=Cc3c(nn(c3(Oc2ccccc2))C)C | 7.2824161 | 12.088884 | -0.5267008 | 12.088884 | 0.2631785 | 0.3039367 | 421.497 | 394.281 | 421.20016 | 162 | 0 | 0.3381410 | -0.4563701 | 0.4563701 | 0.3381410 | 1.0967742 | 1.7741935 | 2.4193548 | 1.6089716 | 1048.923618 | 22.432511 | 18.455243 | 18.455243 | 14.726165 | 9.9687755 | 9.9687755 | 8.0497204 | 8.0497204 | 4.2479212 | 4.2479212 | 2.7990395 | 2.7990395 | -3.61 | 7.171253e+06 | 22.083690 | 9.4675577 | 6.1826445 | 181.78882 | 14.311314 | 17.957445 | 0.000000 | 5.879988 | 0.000000 | 5.969305 | 0.000000 | 9.476340 | 5.098682 | 0.000000 | 35.487548 | 57.523869 | 7.047672 | 23.035432 | 19.105852 | 12.183906 | 0.000000 | 9.780485 | 12.203385 | 39.902882 | 0.000000 | 76.981586 | 0 | 11.629500 | 4.736863 | 0.000000 | 11.629500 | 0.000000 | 27.565441 | 23.229005 | 6.923737 | 47.950031 | 59.753016 | 0.000000 | 0.000000 | 0 | 74.94 | 5.601051 | 4.794537 | 0 | 12.576187 | 17.192952 | 16.820831 | 0.000000 | 23.029138 | 77.207190 | 10.254395 | 14.311314 | 12.9867469 | 0.000000 | 17.5235967 | 8.4659726 | 2.3743282 | 0.9443486 | 16.5508185 | 1.5929293 | 7.6627550 | 1.8151709 | 0.2916667 | 31 | 0 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 7 | 0 | 7 | 7 | 0 | 0 | 0 | 3 | 5.02682 | 118.4545 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 272451-65-7 | O=C(Nc1ccc(cc1C)C(F)(C(F)(F)F)C(F)(F)F)c2cccc(c2(C(=O)NC(C)(C)CS(=O)(=O)C))I | 7.0559132 | 14.381170 | -6.2953095 | 14.381170 | 0.1404007 | 0.2901305 | 682.396 | 660.220 | 682.02332 | 210 | 0 | 0.4354443 | -0.3460841 | 0.4354443 | 0.3460841 | 0.9210526 | 1.4736842 | 1.9473684 | 2.4341913 | 1342.510455 | 29.482763 | 20.236166 | 23.210161 | 16.999638 | 10.5359671 | 13.6752298 | 9.2083097 | 12.5106797 | 5.2138727 | 7.3588956 | 3.7014140 | 5.8276223 | -2.43 | 3.501628e+07 | 31.785768 | 10.6190805 | 6.9522411 | 226.97161 | 10.633577 | 9.837253 | 0.000000 | 0.000000 | 11.814360 | 18.021357 | 9.589074 | 12.808212 | 26.342490 | 0.000000 | 18.199101 | 67.124635 | 26.615714 | 16.879757 | 48.739777 | 49.929870 | 0.000000 | 5.316789 | 0.000000 | 44.331494 | 17.325411 | 62.222191 | 0 | 0.000000 | 10.633577 | 36.420292 | 0.000000 | 22.590871 | 50.132301 | 15.506013 | 10.493920 | 45.690355 | 36.398202 | 0.000000 | 0.000000 | 0 | 92.34 | 56.528200 | 48.739777 | 0 | 28.444108 | 15.702916 | 13.179506 | 32.046576 | 22.590871 | 0.000000 | 10.633577 | 0.000000 | 116.5009458 | 1.766004 | 26.0233248 | 4.8382338 | -9.4541342 | -2.1428259 | 5.4477259 | -11.6084366 | 3.9868876 | -3.4877250 | 0.3913043 | 38 | 2 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 2 | 15 | 7 | 0 | 0 | 0 | 2 | 5.69432 | 134.4432 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 101463-69-8 | O=C(NC(=O)c1c(F)cccc1(F))Nc3ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc3(F) | 10.0554304 | 14.313556 | -4.6095226 | 14.313556 | 0.1623880 | 0.4102743 | 488.771 | 477.683 | 488.03624 | 172 | 0 | 0.4159665 | -0.4556972 | 0.4556972 | 0.4159665 | 0.8787879 | 1.5454545 | 2.1212121 | 1.6833989 | 1212.857245 | 24.336134 | 16.066649 | 16.822578 | 15.451416 | 8.8594569 | 9.2374214 | 6.3915818 | 6.7987819 | 4.0926526 | 4.3880221 | 2.5815145 | 2.8006329 | -3.73 | 1.203531e+07 | 23.923162 | 9.4085973 | 5.7458716 | 186.47321 | 10.053652 | 34.514138 | 0.000000 | 0.000000 | 5.907180 | 12.207413 | 10.111326 | 17.965782 | 13.171245 | 0.000000 | 17.667307 | 42.464570 | 6.066367 | 16.273471 | 40.668428 | 29.226620 | 0.000000 | 5.316789 | 0.000000 | 6.176298 | 5.316789 | 88.198502 | 0 | 11.499024 | 15.370440 | 36.824414 | 11.499024 | 11.600940 | 11.938294 | 6.176298 | 17.451663 | 15.921440 | 54.597304 | 5.022633 | 0.000000 | 0 | 67.43 | 52.380544 | 35.931565 | 0 | 16.521657 | 6.066367 | 48.530937 | 0.000000 | 5.316789 | 5.316789 | 0.000000 | 16.337803 | 84.8692432 | 5.777097 | 23.8078012 | 3.2659033 | -2.4241988 | -5.1758499 | 6.6839713 | -4.6095226 | 0.0000000 | 0.0000000 | 0.0476190 | 33 | 2 | 5 | 0 | 0 | 0 | 3 | 0 | 3 | 3 | 2 | 12 | 4 | 0 | 0 | 0 | 3 | 6.53030 | 105.7709 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 144740-54-5 | COC1=CC(=NC(=N1)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)OC.[Na+] | 2.8299422 | 12.939971 | -5.1965684 | 12.939971 | 0.0000000 | 0.3950037 | 487.348 | 474.244 | 487.03855 | 168 | 0 | 1.0000000 | -0.4808039 | 1.0000000 | 0.4808039 | 1.0312500 | 1.5937500 | 2.0625000 | 0.0000051 | 1092.833167 | 23.396977 | 16.920785 | 19.737282 | 14.405564 | 7.8356254 | 9.2756888 | 5.3113263 | 6.8307315 | 3.3195997 | 4.5256556 | 2.0000922 | 2.9934990 | -2.69 | 3.428464e+06 | 27.344118 | 10.7542411 | 6.6519049 | 200.77128 | 24.249472 | 5.693928 | 17.005414 | 21.783268 | 0.000000 | 41.702890 | 4.794537 | 18.196313 | 23.139202 | 0.000000 | 0.000000 | 12.132734 | 0.000000 | 32.959211 | 74.945991 | 27.972050 | 0.000000 | 14.951936 | 0.000000 | 11.202258 | 26.646181 | 34.178576 | 0 | 11.759977 | 44.347800 | 23.914122 | 11.759977 | 0.000000 | 56.699545 | 20.936453 | 0.000000 | 16.051917 | 23.225061 | 0.000000 | 4.722095 | 0 | 160.77 | 50.431688 | 31.178117 | 0 | 41.317263 | 12.132734 | 7.109797 | 20.285962 | 0.000000 | 5.316789 | 24.410893 | 9.473726 | 80.5504321 | 0.000000 | 34.1699121 | 0.4688719 | -2.4846748 | -1.9058562 | 0.5728363 | -5.0355517 | 0.0000000 | -1.8359698 | 0.2666667 | 32 | 1 | 12 | 0 | 0 | 0 | 0 | 2 | 2 | 10 | 1 | 17 | 6 | 0 | 0 | 0 | 2 | -1.00730 | 95.2780 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 22259-30-9 | O=C(Oc1cccc(N=CN(C)C)c1)NC | 8.1145129 | 10.978620 | -0.4919082 | 10.978620 | 0.4655149 | 0.6230761 | 221.260 | 206.140 | 221.11643 | 86 | 0 | 0.4118396 | -0.4102828 | 0.4118396 | 0.4102828 | 1.5000000 | 2.2500000 | 2.8750000 | 2.7457539 | 388.570994 | 11.966255 | 9.597675 | 9.597675 | 7.613392 | 4.8181714 | 4.8181714 | 3.3450559 | 3.3450559 | 1.6700384 | 1.6700384 | 0.9675091 | 0.9675091 | -2.04 | 3.496995e+03 | 12.031633 | 5.7471786 | 3.9964614 | 94.73620 | 14.953561 | 5.749512 | 0.000000 | 0.000000 | 0.000000 | 6.093240 | 0.000000 | 9.786942 | 0.000000 | 0.000000 | 6.066367 | 12.132734 | 27.209383 | 12.025922 | 9.531400 | 18.119162 | 0.000000 | 10.216698 | 4.992405 | 0.000000 | 21.143016 | 24.265468 | 0 | 5.749512 | 10.053652 | 10.481924 | 5.749512 | 0.000000 | 38.474701 | 0.000000 | 0.000000 | 0.000000 | 29.257873 | 0.000000 | 0.000000 | 0 | 53.93 | 6.093240 | 4.794537 | 0 | 0.000000 | 5.749512 | 5.687386 | 7.047672 | 24.537637 | 25.061621 | 10.309193 | 4.736863 | 4.9734595 | 0.000000 | 16.9930293 | 2.3753279 | 0.7315769 | 0.4655149 | 6.9965051 | 1.1876608 | 0.0000000 | 5.2769257 | 0.2727273 | 16 | 1 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 5 | 3 | 0 | 0 | 0 | 1 | 1.62620 | 63.3647 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 77182-82-2 | O=C(O)C(N)CCP(=O)(O)C | 2.4332619 | 10.648695 | -3.1026157 | 10.648695 | 0.0412037 | 0.5161642 | 181.128 | 169.032 | 181.05039 | 66 | 0 | 0.3199844 | -0.4800863 | 0.4800863 | 0.3199844 | 1.7272727 | 2.1818182 | 2.4545455 | 3.7209846 | 186.921439 | 9.068914 | 6.227051 | 7.121479 | 4.827186 | 3.1040032 | 5.3960343 | 2.5079851 | 5.0571435 | 1.1721950 | 2.2601816 | 0.5020997 | 1.2593486 | -0.38 | 1.407455e+02 | 10.620000 | 3.8533228 | 6.0358004 | 64.66517 | 15.733607 | 6.041841 | 7.368828 | 0.000000 | 0.000000 | 5.969305 | 9.359585 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.420822 | 12.826736 | 0.000000 | 19.359524 | 13.338133 | 0.000000 | 0.000000 | 5.733668 | 12.462663 | 12.826736 | 0.000000 | 0 | 0.000000 | 5.733668 | 0.000000 | 0.000000 | 7.368828 | 34.837821 | 9.359585 | 0.000000 | 6.420822 | 0.000000 | 0.000000 | 0.000000 | 0 | 100.62 | 19.379974 | 9.359585 | 0 | 12.582732 | 0.000000 | 0.000000 | 6.664826 | 0.000000 | 0.000000 | 0.000000 | 15.733607 | 10.6486952 | 0.000000 | 18.8752198 | 8.2825054 | 5.0918981 | -1.1403241 | -1.0320139 | 0.0000772 | 1.1821136 | -3.1026157 | 0.8000000 | 11 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 6 | 4 | 0 | 0 | 0 | 0 | -0.31140 | 40.8445 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 3861-47-0 | N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)I)I | 7.6550773 | 11.810163 | -0.1925573 | 11.810163 | 0.1925573 | 0.2299819 | 497.114 | 479.978 | 496.93487 | 108 | 0 | 0.3107505 | -0.4242463 | 0.4242463 | 0.3107505 | 1.2000000 | 1.8000000 | 2.3500000 | 2.5216011 | 486.080357 | 14.957819 | 11.416980 | 15.731977 | 9.578917 | 6.6793044 | 8.8368027 | 4.5191038 | 6.8434852 | 2.8277334 | 4.4303216 | 1.7596985 | 3.7480107 | -0.36 | 2.389061e+04 | 17.690917 | 9.5534814 | 5.9546906 | 146.90721 | 4.736863 | 0.000000 | 5.749512 | 0.000000 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 5.261892 | 0.000000 | 32.607024 | 63.735297 | 6.420822 | 18.773037 | 9.531400 | 51.151046 | 5.261892 | 0.000000 | 0.000000 | 45.448667 | 0.000000 | 24.836550 | 0 | 11.818733 | 4.736863 | 0.000000 | 5.749512 | 45.181741 | 5.969305 | 4.794537 | 18.471477 | 51.012118 | 12.132734 | 0.000000 | 0.000000 | 0 | 50.09 | 0.000000 | 4.794537 | 0 | 5.969305 | 17.733785 | 19.982008 | 19.262465 | 12.132734 | 0.000000 | 58.174700 | 9.998755 | 7.0119403 | 4.182456 | 11.8101625 | 8.8818170 | 0.5816339 | 0.3803670 | 5.5504150 | 6.0048616 | 2.1696798 | 0.0000000 | 0.4666667 | 20 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 5 | 7 | 0 | 0 | 0 | 1 | 5.03338 | 95.6020 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
| 881685-58-1 | O=C(Nc1cccc2c1C3CCC2C3C(C)C)c4cn(nc4C(F)F)C | 6.9121979 | 13.166269 | -2.7779887 | 13.166269 | 0.0660472 | 0.8475852 | 359.420 | 336.236 | 359.18092 | 138 | 0 | 0.2824621 | -0.3216076 | 0.3216076 | 0.2824621 | 1.2692308 | 2.0000000 | 2.6923077 | 1.6730158 | 858.736342 | 18.585058 | 15.168970 | 15.168970 | 12.379918 | 9.1394938 | 9.1394938 | 7.7766837 | 7.7766837 | 5.9547011 | 5.9547011 | 5.1139332 | 5.1139332 | -2.24 | 1.149103e+06 | 17.187738 | 6.1797237 | 2.5402594 | 151.14089 | 5.316789 | 5.693928 | 0.000000 | 0.000000 | 12.332624 | 0.000000 | 9.476340 | 8.780830 | 5.098682 | 0.000000 | 25.980208 | 53.706538 | 18.931902 | 5.563452 | 13.575367 | 11.594566 | 0.000000 | 9.780485 | 18.883484 | 44.950375 | 5.316789 | 46.780227 | 0 | 0.000000 | 5.316789 | 14.468216 | 0.000000 | 0.000000 | 15.687665 | 7.047672 | 11.835812 | 72.129194 | 24.395945 | 0.000000 | 0.000000 | 0 | 46.92 | 18.026553 | 13.575367 | 0 | 5.563452 | 23.671624 | 12.108208 | 35.474043 | 0.000000 | 12.132734 | 30.329312 | 0.000000 | 27.5851000 | 0.000000 | 12.6763846 | 6.6105078 | 2.7440274 | 1.6322101 | 5.9820356 | 0.8903523 | 4.5092725 | 1.5367764 | 0.5000000 | 26 | 1 | 4 | 2 | 0 | 2 | 1 | 1 | 2 | 3 | 1 | 6 | 4 | 1 | 0 | 1 | 4 | 4.85680 | 95.6042 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21609-90-5 | O(c1cc(c(cc1Cl)Br)Cl)P(OC)(c2ccccc2)=S | 8.3139410 | 6.154265 | -2.6614727 | 6.154265 | 0.4110214 | 0.4941704 | 412.072 | 401.992 | 409.86995 | 106 | 0 | 0.2683967 | -0.4385352 | 0.4385352 | 0.2683967 | 1.1000000 | 1.7500000 | 2.3500000 | 2.4106086 | 666.920774 | 14.750712 | 10.347304 | 15.156082 | 9.459344 | 5.5160326 | 9.7030637 | 3.8036173 | 8.9735607 | 2.5061169 | 7.1502035 | 1.5096971 | 4.3386543 | -0.09 | 2.988001e+04 | 16.283444 | 6.7803151 | 3.5634874 | 140.84787 | 9.047494 | 5.749512 | 0.000000 | 0.000000 | 6.491672 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 41.400981 | 45.935901 | 22.953424 | 10.045267 | 9.047494 | 62.734892 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 7.109797 | 56.982556 | 0 | 5.749512 | 9.828287 | 0.000000 | 5.749512 | 45.623496 | 7.109797 | 16.330603 | 0.000000 | 0.000000 | 46.937289 | 10.045267 | 0.000000 | 0 | 18.46 | 6.491672 | 0.000000 | 0 | 0.000000 | 20.267498 | 5.304540 | 7.109797 | 12.132734 | 30.331835 | 15.929944 | 44.056230 | 12.0096833 | 21.052345 | 0.0000000 | 1.7279664 | 0.0000000 | 0.4110214 | 12.7083270 | 0.0000000 | -2.6614727 | 1.5299071 | 0.0769231 | 20 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 0 | 7 | 4 | 0 | 0 | 0 | 2 | 5.41610 | 92.1600 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 121-75-5 | O=C(OCC)CC(C(=O)OCC)SP(OC)(OC)=S | 8.6739420 | 11.802090 | -2.6486008 | 11.802090 | 0.1225694 | 0.4701972 | 330.364 | 311.212 | 330.03607 | 112 | 0 | 0.3196938 | -0.4659276 | 0.4659276 | 0.3196938 | 1.1578947 | 1.6842105 | 2.1052632 | 4.8078107 | 340.911579 | 14.888905 | 11.411870 | 13.939291 | 8.918363 | 5.6410328 | 9.7639211 | 3.1676068 | 9.7823491 | 1.9104287 | 7.7781411 | 1.0865661 | 4.9524148 | -0.14 | 9.559020e+03 | 18.860000 | 9.7150299 | 7.2691825 | 121.96591 | 18.521220 | 5.249938 | 0.000000 | 5.693538 | 0.000000 | 11.938611 | 9.589074 | 0.000000 | 0.000000 | 0.000000 | 11.381725 | 25.654331 | 14.219595 | 19.634586 | 28.110295 | 40.820729 | 0.000000 | 0.000000 | 0.000000 | 25.518234 | 27.433359 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 17.075262 | 44.621908 | 39.917151 | 0.000000 | 20.268296 | 0.000000 | 0.000000 | 0.000000 | 0 | 71.06 | 22.882086 | 9.589074 | 0 | 19.634586 | 0.000000 | 11.381725 | 14.219595 | 13.847474 | 0.000000 | 0.000000 | 30.328076 | 19.9180075 | 6.171662 | 23.2801348 | -0.7872840 | -2.6486008 | -1.0086229 | 0.0000000 | -0.1225694 | 3.8562879 | 2.8132067 | 0.8000000 | 19 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 9 | 9 | 0 | 0 | 0 | 0 | 2.12180 | 77.5650 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 123-33-1 | O=C1C=CC(=O)NN1 | 3.0173899 | 10.195972 | -0.3012963 | 10.195972 | 0.3012963 | 0.4546940 | 112.088 | 108.056 | 112.02728 | 42 | 0 | 0.2620974 | -0.2681265 | 0.2681265 | 0.2620974 | 1.0000000 | 1.3750000 | 1.6250000 | 3.4364670 | 219.361954 | 5.983128 | 3.971197 | 3.971197 | 3.787694 | 2.0689319 | 2.0689319 | 1.3118349 | 1.3118349 | 0.6949824 | 0.6949824 | 0.3579079 | 0.3579079 | -1.32 | 7.079892e+01 | 4.829701 | 1.6512035 | 0.8412054 | 44.16220 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.118534 | 0.000000 | 19.786438 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 12.132734 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 10.197364 | 0.000000 | 0.000000 | 0.000000 | 32.840342 | 0 | 0.000000 | 11.118534 | 0.000000 | 0.000000 | 0.000000 | 10.197364 | 0.000000 | 0.000000 | 0.000000 | 21.721809 | 0.000000 | 0.000000 | 0 | 65.72 | 0.000000 | 9.589074 | 0 | 11.118534 | 0.000000 | 0.000000 | 12.132734 | 0.000000 | 0.000000 | 10.197364 | 0.000000 | 0.0000000 | 0.000000 | 20.3919444 | 4.2129630 | -0.6025926 | 0.0000000 | 2.3310185 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 8 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | -0.93680 | 27.6834 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 2032-65-7 | O=C(Oc1cc(c(c(c1)C)SC)C)NC | 7.4497483 | 11.019735 | -0.4391652 | 11.019735 | 0.4391652 | 0.7864413 | 225.313 | 210.193 | 225.08235 | 82 | 0 | 0.4118387 | -0.4103436 | 0.4118387 | 0.4103436 | 1.3333333 | 1.8666667 | 2.2666667 | 2.9808900 | 353.845825 | 11.422285 | 9.379445 | 10.195942 | 7.078917 | 4.6294454 | 5.8541903 | 3.2298373 | 4.0463339 | 2.0526405 | 3.1048393 | 1.4495119 | 2.2113136 | -1.16 | 1.924947e+03 | 11.912254 | 5.0711520 | 2.8922204 | 94.20415 | 10.053652 | 5.749512 | 0.000000 | 0.000000 | 0.000000 | 6.093240 | 0.000000 | 4.794537 | 0.000000 | 11.761885 | 0.000000 | 43.362881 | 11.943155 | 0.000000 | 9.531400 | 17.855125 | 0.000000 | 5.316789 | 0.000000 | 18.742958 | 13.303441 | 23.259637 | 0 | 5.749512 | 10.053652 | 4.794537 | 5.749512 | 11.761885 | 19.396681 | 0.000000 | 13.847474 | 11.126903 | 17.028218 | 0.000000 | 0.000000 | 0 | 38.33 | 6.093240 | 4.794537 | 0 | 0.000000 | 5.749512 | 11.126903 | 11.943155 | 11.761885 | 32.235978 | 5.316789 | 4.736863 | 5.0653808 | 1.699272 | 12.2551574 | 2.4146063 | 2.2525983 | 0.5853241 | 3.7382407 | 1.5971592 | 4.0189361 | 1.5399918 | 0.3636364 | 15 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 2.74354 | 62.7807 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16752-77-5 | O=C(ON=C(C)SC)NC | 7.3293443 | 10.382504 | -0.5477778 | 10.382504 | 0.5477778 | 0.2710825 | 162.214 | 152.134 | 162.04630 | 58 | 0 | 0.4326134 | -0.3226578 | 0.4326134 | 0.3226578 | 1.7000000 | 2.3000000 | 2.7000000 | 3.6080444 | 146.583377 | 7.983128 | 6.171958 | 6.988455 | 4.701907 | 2.6768017 | 3.9015466 | 1.4431738 | 2.4422446 | 0.7566452 | 1.4220032 | 0.1886445 | 0.3004479 | -0.71 | 1.471575e+02 | 9.290000 | 5.1047933 | 4.1968143 | 63.99642 | 5.316789 | 5.043717 | 0.000000 | 0.000000 | 0.000000 | 6.093240 | 4.837589 | 4.794537 | 0.000000 | 11.761885 | 5.155713 | 13.179506 | 7.047672 | 0.000000 | 9.632126 | 22.898842 | 0.000000 | 5.316789 | 5.155713 | 6.923737 | 13.303441 | 0.000000 | 0 | 0.000000 | 5.316789 | 4.794537 | 0.000000 | 11.761885 | 24.440398 | 4.837589 | 0.000000 | 6.923737 | 5.155713 | 0.000000 | 0.000000 | 0 | 50.69 | 6.093240 | 4.794537 | 0 | 0.000000 | 5.043717 | 0.000000 | 18.809557 | 6.923737 | 6.255769 | 15.310090 | 0.000000 | 0.0000000 | 1.422247 | 14.7434297 | 6.4595559 | 0.0000000 | 0.0000000 | 0.0000000 | 1.3054403 | 1.7575463 | 1.4784477 | 0.6000000 | 10 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 5 | 1 | 0 | 0 | 0 | 0 | 1.03880 | 42.1647 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 4726-14-1 | O=N+c1cc(cc(c1N(CCC)CCC)N+[O-])S(=O)(=O)C | 8.2373175 | 11.656292 | -3.8092969 | 11.656292 | 0.1425000 | 0.5234502 | 345.377 | 326.225 | 345.09946 | 128 | 0 | 0.3004728 | -0.3603640 | 0.3603640 | 0.3004728 | 1.0000000 | 1.3913043 | 1.6521739 | 3.7696565 | 675.415196 | 17.784093 | 13.182507 | 13.999003 | 10.628446 | 7.0481925 | 8.9396041 | 5.0835649 | 7.0993005 | 3.1680162 | 4.2600232 | 2.2707632 | 2.9221759 | -2.23 | 6.231426e+04 | 18.818146 | 7.3566522 | 4.3761032 | 133.67718 | 4.899910 | 0.000000 | 15.524639 | 0.000000 | 0.000000 | 11.374773 | 20.228637 | 8.417797 | 0.000000 | 0.000000 | 13.847474 | 12.841643 | 31.478016 | 14.742106 | 18.264419 | 26.899412 | 0.000000 | 0.000000 | 0.000000 | 31.584601 | 24.245192 | 32.361371 | 0 | 0.000000 | 4.899910 | 17.062159 | 0.000000 | 0.000000 | 37.609701 | 9.837253 | 20.228637 | 26.689118 | 17.028218 | 0.000000 | 0.000000 | 0 | 123.66 | 35.954131 | 28.646434 | 0 | 5.687386 | 25.931156 | 18.388503 | 0.000000 | 4.899910 | 13.847474 | 0.000000 | 0.000000 | 23.3125847 | 0.000000 | 22.2560138 | 22.7003760 | -1.2785648 | 0.0000000 | 1.7698148 | 2.1345092 | 4.4978965 | -3.8092969 | 0.5384615 | 23 | 0 | 9 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 0 | 10 | 8 | 0 | 0 | 0 | 1 | 2.53290 | 85.6556 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 116714-46-6 | O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(OC(F)(F)C(F)OC(F)(F)F)c(c2)Cl | 6.9291810 | 13.535442 | -5.7081796 | 13.535442 | 0.2700816 | 0.5307025 | 492.706 | 483.634 | 492.01231 | 174 | 0 | 0.5248553 | -0.4269351 | 0.5248553 | 0.4269351 | 1.0000000 | 1.5937500 | 2.1250000 | 2.0519552 | 998.281343 | 24.267220 | 15.076125 | 15.832054 | 14.692196 | 8.0071247 | 8.3850892 | 5.6936101 | 6.1008102 | 3.3539914 | 3.6493609 | 2.0829158 | 2.3020342 | -3.13 | 4.050922e+06 | 25.133344 | 9.5634551 | 6.6838705 | 177.59062 | 10.053652 | 22.947405 | 0.000000 | 0.000000 | 5.907180 | 24.859799 | 10.111326 | 22.702645 | 8.780830 | 13.171245 | 17.667307 | 30.331835 | 5.687386 | 5.022633 | 54.186121 | 29.226620 | 0.000000 | 5.316789 | 0.000000 | 18.828684 | 5.316789 | 58.618729 | 0 | 5.749512 | 15.370440 | 45.605244 | 5.749512 | 11.600940 | 30.766978 | 4.736863 | 11.634442 | 10.357989 | 36.398202 | 5.022633 | 0.000000 | 0 | 76.66 | 58.737017 | 44.712395 | 0 | 5.687386 | 6.066367 | 30.331835 | 0.000000 | 5.316789 | 5.316789 | 9.473726 | 11.600940 | 109.0051026 | 5.618231 | 23.6298313 | 2.8601161 | -1.3177537 | -4.9251052 | 3.4268424 | -15.0194867 | 0.0000000 | 0.0000000 | 0.1764706 | 32 | 2 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 2 | 15 | 6 | 0 | 0 | 0 | 2 | 5.38370 | 91.9059 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 9 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 42874-03-3 | O=N+c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2(OCC) | 6.7010400 | 12.604439 | -4.5162059 | 12.604439 | 0.0110795 | 0.5238825 | 361.703 | 350.615 | 361.03287 | 128 | 0 | 0.4159665 | -0.4870156 | 0.4870156 | 0.4159665 | 1.1666667 | 1.8750000 | 2.4166667 | 2.3103903 | 764.869763 | 17.905413 | 12.263273 | 13.019202 | 11.218564 | 6.6789062 | 7.0568707 | 4.5646757 | 4.9718759 | 2.9148257 | 3.2101953 | 1.8667902 | 2.0859087 | -2.48 | 1.501212e+05 | 17.867353 | 6.9587136 | 4.0777717 | 139.26326 | 9.473726 | 11.499024 | 0.000000 | 5.749512 | 0.000000 | 11.863685 | 10.114318 | 0.000000 | 13.171245 | 0.000000 | 11.600940 | 31.189205 | 12.132734 | 22.116278 | 27.568282 | 17.288326 | 0.000000 | 0.000000 | 0.000000 | 13.100036 | 6.606882 | 57.098605 | 0 | 17.248535 | 9.473726 | 18.858631 | 17.248535 | 11.600940 | 11.530193 | 6.176298 | 10.114318 | 12.487189 | 36.398202 | 5.022633 | 0.000000 | 0 | 61.60 | 16.663061 | 23.285563 | 0 | 34.565437 | 0.000000 | 18.199101 | 18.199101 | 6.923737 | 0.000000 | 0.000000 | 21.074666 | 48.3772559 | 5.803534 | 10.2976384 | 10.6738140 | -1.1516008 | 0.1201028 | 6.4001091 | -4.5162059 | 1.8564634 | 0.0000000 | 0.2000000 | 24 | 0 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 0 | 9 | 5 | 0 | 0 | 0 | 2 | 5.45800 | 80.7934 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 72-56-0 | c1cc(ccc1CC)C(c2ccc(cc2)CC)C(Cl)Cl | 7.2322618 | 6.225595 | -0.4491175 | 6.225595 | 0.0232829 | 0.6172083 | 307.264 | 287.104 | 306.09421 | 106 | 0 | 0.1182231 | -0.1043364 | 0.1182231 | 0.1043364 | 0.7000000 | 1.0500000 | 1.3000000 | 2.3332778 | 478.849610 | 14.535169 | 11.943645 | 13.455503 | 9.651397 | 7.1111741 | 7.9840457 | 5.0023959 | 6.1661774 | 3.7461448 | 4.2500974 | 2.4047589 | 2.9866732 | -0.98 | 3.719608e+04 | 15.409620 | 7.1499534 | 3.5616587 | 131.28468 | 0.000000 | 4.836270 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.201880 | 62.378411 | 35.095449 | 5.917906 | 0.000000 | 0.000000 | 23.201880 | 0.000000 | 0.000000 | 0.000000 | 37.443293 | 0.000000 | 70.784742 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.201880 | 4.836270 | 12.841643 | 0.000000 | 42.019186 | 48.530937 | 0.000000 | 0.000000 | 0 | 0.00 | 4.836270 | 0.000000 | 0 | 5.917906 | 0.000000 | 12.841643 | 22.253806 | 0.000000 | 0.000000 | 62.378411 | 23.201880 | 0.0000000 | 12.451191 | -0.4491175 | 0.0000000 | 4.9925450 | 0.0232829 | 17.1424424 | 2.0859568 | 4.3092552 | 0.0000000 | 0.3333333 | 20 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 2 | 5 | 0 | 0 | 0 | 2 | 5.74700 | 88.9770 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 2310-17-0 | O=C2Oc1cc(ccc1N2CSP(OCC)(OCC)=S)Cl | 8.6964272 | 11.919139 | -2.4452470 | 11.919139 | 0.3102614 | 0.6822621 | 367.816 | 352.696 | 366.98686 | 116 | 0 | 0.4202248 | -0.4076274 | 0.4202248 | 0.4076274 | 1.3809524 | 2.0476190 | 2.6666667 | 2.2526661 | 719.605993 | 15.457819 | 11.575253 | 14.858602 | 9.987312 | 6.3133656 | 10.9201641 | 3.9490090 | 10.6649730 | 2.5496795 | 8.1322145 | 1.7189351 | 6.1455385 | -0.30 | 5.075111e+04 | 17.060169 | 7.3092478 | 4.1208882 | 136.01856 | 13.464645 | 0.000000 | 5.583020 | 5.693538 | 0.000000 | 5.756063 | 4.567100 | 4.794537 | 0.000000 | 0.000000 | 11.600940 | 49.168789 | 11.089000 | 24.607253 | 13.464645 | 51.582779 | 0.000000 | 4.567100 | 0.000000 | 19.724263 | 13.213764 | 33.772334 | 0 | 0.000000 | 5.756063 | 0.000000 | 0.000000 | 28.676202 | 17.780864 | 26.731139 | 0.000000 | 13.847474 | 27.410789 | 5.022633 | 11.099721 | 0 | 53.60 | 11.449600 | 4.794537 | 0 | 0.000000 | 35.212907 | 0.000000 | 15.948824 | 18.199101 | 13.847474 | 0.000000 | 36.872441 | 17.7443921 | 12.622707 | 11.9191391 | 0.5183350 | -1.3196281 | -0.1394482 | 5.0652817 | 0.0000000 | 4.6725545 | 0.0000000 | 0.4166667 | 21 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 7 | 0 | 9 | 7 | 0 | 0 | 0 | 2 | 4.23610 | 90.6120 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 732-11-6 | O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S) | 8.2005085 | 12.089156 | -2.4780777 | 12.089156 | 0.1302623 | 0.6141947 | 317.328 | 305.232 | 316.99454 | 102 | 0 | 0.2618167 | -0.3249971 | 0.3249971 | 0.2618167 | 1.1578947 | 1.6315789 | 2.0526316 | 2.1502394 | 534.568542 | 14.043606 | 10.360425 | 12.887845 | 9.020986 | 5.3345084 | 9.5633424 | 3.6544809 | 10.1479081 | 2.6703473 | 8.2873023 | 1.6647732 | 4.3434569 | -0.72 | 2.199472e+04 | 14.684177 | 5.7265589 | 2.7532560 | 119.72520 | 9.047494 | 0.000000 | 0.000000 | 5.693538 | 11.814360 | 0.000000 | 14.488984 | 0.000000 | 0.000000 | 0.000000 | 12.132734 | 35.321315 | 14.219595 | 17.003691 | 18.636569 | 40.696478 | 0.000000 | 4.899910 | 0.000000 | 0.000000 | 20.096384 | 35.392371 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 17.075262 | 36.810653 | 20.854350 | 0.000000 | 20.715977 | 24.265468 | 0.000000 | 0.000000 | 0 | 55.84 | 5.693538 | 9.589074 | 0 | 17.691148 | 11.126903 | 16.281634 | 14.219595 | 24.265468 | 0.000000 | 0.000000 | 20.854350 | 10.2235289 | 6.347983 | 25.3394462 | 0.0000000 | -1.6239381 | -0.4774115 | 6.7466371 | 0.0000000 | 0.0000000 | 2.9159763 | 0.2727273 | 19 | 0 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 6 | 0 | 8 | 5 | 0 | 0 | 0 | 2 | 2.49060 | 77.7030 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23103-98-2 | O=C(Oc1nc(nc(c1C)C)N(C)C)N(C)C | 7.1467298 | 11.486594 | -0.4482351 | 11.486594 | 0.3054630 | 0.7749931 | 238.291 | 220.147 | 238.14298 | 94 | 0 | 0.4155543 | -0.3906512 | 0.4155543 | 0.3906512 | 1.1176471 | 1.7058824 | 2.1764706 | 3.0973378 | 429.724762 | 13.162772 | 11.105351 | 11.105351 | 7.824275 | 5.2428676 | 5.2428676 | 4.1959935 | 4.1959935 | 2.2818868 | 2.2818868 | 1.0616413 | 1.0616413 | -1.85 | 4.125692e+03 | 13.216007 | 4.9872425 | 3.0546792 | 101.22003 | 14.536682 | 0.000000 | 0.000000 | 11.828328 | 0.000000 | 6.093240 | 0.000000 | 9.778516 | 4.983979 | 0.000000 | 0.000000 | 13.847474 | 39.448067 | 0.000000 | 9.531400 | 12.041579 | 0.000000 | 14.867867 | 0.000000 | 13.847474 | 33.090598 | 11.257380 | 0 | 5.879988 | 9.636773 | 10.742876 | 5.879988 | 0.000000 | 49.151795 | 0.000000 | 13.847474 | 11.257380 | 0.000000 | 0.000000 | 0.000000 | 0 | 58.56 | 6.093240 | 4.794537 | 0 | 0.000000 | 11.828328 | 11.257380 | 4.899910 | 18.995254 | 27.942818 | 9.967957 | 4.736863 | 5.1874537 | 0.000000 | 23.0983371 | 0.0000000 | 1.5657927 | 0.8282927 | 0.0000000 | -0.4482351 | 3.6845796 | 6.9171126 | 0.5454545 | 17 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 0 | 6 | 2 | 0 | 0 | 0 | 1 | 1.21984 | 65.5440 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 29232-93-7 | n1c(OP(OC)(OC)=S)cc(nc1N(CC)CC)C | 9.1626213 | 5.564650 | -2.7653470 | 5.564650 | 0.3763272 | 0.7173722 | 305.340 | 285.180 | 305.09630 | 108 | 0 | 0.3807800 | -0.4054899 | 0.4054899 | 0.3807800 | 1.2105263 | 1.7894737 | 2.2631579 | 3.0607197 | 460.498674 | 14.466255 | 11.913411 | 13.624335 | 8.974006 | 5.9929708 | 8.5490094 | 3.7235026 | 6.8724415 | 2.5177395 | 4.9408664 | 1.4827962 | 2.3326670 | -0.75 | 1.323784e+04 | 16.304794 | 7.1445201 | 4.3840755 | 118.90569 | 18.471151 | 0.000000 | 0.000000 | 11.828328 | 0.000000 | 6.718607 | 0.000000 | 4.983979 | 4.983979 | 0.000000 | 0.000000 | 20.771212 | 50.876259 | 0.000000 | 13.571241 | 24.473803 | 0.000000 | 9.967957 | 0.000000 | 20.771212 | 32.209018 | 11.760295 | 0 | 5.879988 | 9.423657 | 5.948339 | 5.879988 | 6.718607 | 37.277065 | 20.854350 | 6.923737 | 19.541402 | 6.066367 | 0.000000 | 0.000000 | 0 | 56.71 | 6.718607 | 0.000000 | 0 | 0.000000 | 11.828328 | 18.783441 | 14.219595 | 6.066367 | 25.671121 | 9.967957 | 25.378098 | 15.7471372 | 5.165771 | 10.7699535 | 0.0000000 | 0.8061631 | 0.9955458 | 1.7143750 | 0.0000000 | 4.8494145 | 2.9238621 | 0.6363636 | 19 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 1 | 7 | 0 | 8 | 7 | 0 | 0 | 0 | 1 | 2.52732 | 79.2610 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23031-36-9 | O=C(OC1C(=C(C(=O)C1)CC#C)C)C2C(C=C(C)C)C2(C)(C) | 7.6852275 | 12.459903 | -0.4378675 | 12.459903 | 0.0038478 | 0.4535778 | 300.398 | 276.206 | 300.17254 | 118 | 0 | 0.3102366 | -0.4570906 | 0.4570906 | 0.3102366 | 1.4545455 | 2.0909091 | 2.6363636 | 2.0722723 | 609.081779 | 16.654336 | 14.025710 | 14.025710 | 10.195613 | 7.7157006 | 7.7157006 | 7.1641345 | 7.1641345 | 4.8811102 | 4.8811102 | 3.3405933 | 3.3405933 | -1.82 | 6.279859e+04 | 16.548798 | 5.7581583 | 2.8778948 | 132.35316 | 4.736863 | 6.103966 | 5.783245 | 0.000000 | 0.000000 | 5.969305 | 9.589074 | 0.000000 | 0.000000 | 12.343784 | 25.496599 | 37.677213 | 11.993926 | 12.338728 | 14.325937 | 11.752550 | 0.000000 | 0.000000 | 17.250803 | 53.564296 | 0.000000 | 22.795334 | 0 | 12.343784 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 17.856517 | 14.325937 | 29.594587 | 47.460329 | 22.795334 | 0.000000 | 0.000000 | 0 | 43.37 | 6.103966 | 9.589074 | 0 | 35.424174 | 11.993926 | 5.573105 | 5.573105 | 0.000000 | 20.771212 | 25.843929 | 11.160213 | 5.6264602 | 0.000000 | 24.3948663 | 0.0000000 | 2.5810076 | 2.3917551 | 0.0000000 | 7.5311422 | 10.0581019 | 0.0000000 | 0.5789474 | 22 | 0 | 3 | 2 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 3 | 4 | 1 | 0 | 1 | 2 | 3.44920 | 85.8460 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
| 2312-35-8 | O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C) | 7.3985848 | 11.738733 | -1.8340939 | 11.738733 | 0.0286505 | 0.7296175 | 350.480 | 324.272 | 350.15518 | 132 | 0 | 0.3054761 | -0.4876742 | 0.4876742 | 0.3054761 | 1.1666667 | 1.7916667 | 2.3750000 | 1.9762330 | 582.869730 | 17.579140 | 14.618227 | 15.434724 | 11.397197 | 8.3276294 | 9.3276294 | 7.0202510 | 7.8566516 | 4.0904037 | 4.8050336 | 2.7268449 | 3.3686532 | -1.35 | 1.930594e+05 | 18.981115 | 8.6602742 | 5.6249052 | 147.30194 | 4.736863 | 24.564327 | 0.000000 | 0.000000 | 0.000000 | 11.361316 | 8.366171 | 0.000000 | 4.208899 | 6.423350 | 45.245202 | 42.373641 | 0.000000 | 0.000000 | 17.311932 | 11.361316 | 0.000000 | 0.000000 | 0.000000 | 64.077421 | 6.606882 | 29.828920 | 0 | 18.093296 | 4.736863 | 0.000000 | 5.749512 | 0.000000 | 23.023713 | 25.142478 | 12.343784 | 52.017950 | 24.265468 | 0.000000 | 0.000000 | 0 | 44.76 | 11.361316 | 4.208899 | 0 | 24.229805 | 0.000000 | 31.432798 | 5.563452 | 0.000000 | 12.132734 | 38.824380 | 19.526384 | 28.2139002 | -1.834094 | 0.0000000 | 0.0000000 | 1.3707248 | 3.0822029 | 8.1394052 | 8.4889017 | 6.5111813 | 0.0000000 | 0.5789474 | 24 | 0 | 4 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 0 | 5 | 6 | 1 | 0 | 1 | 2 | 3.91920 | 95.8264 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
| 175013-18-0 | O=C(OC)N(OC)c1ccccc1COc2nn(cc2)c3ccc(cc3)Cl | 7.3845438 | 11.866907 | -0.6278090 | 11.866907 | 0.1990663 | 0.5917333 | 387.823 | 369.679 | 387.09858 | 140 | 0 | 0.4380365 | -0.4716453 | 0.4716453 | 0.4380365 | 1.1111111 | 1.8518519 | 2.5555556 | 1.7414871 | 911.328049 | 19.225404 | 14.833208 | 15.589137 | 13.117724 | 8.0660060 | 8.4439705 | 5.4393327 | 5.8757685 | 3.7647647 | 4.0167410 | 2.4586652 | 2.5846534 | -3.03 | 1.851548e+06 | 18.751937 | 8.5691991 | 4.3895340 | 161.13189 | 9.473726 | 6.606882 | 0.000000 | 5.879988 | 0.000000 | 6.093240 | 4.837589 | 9.476340 | 5.063218 | 5.098682 | 29.800041 | 30.331835 | 22.849295 | 25.594368 | 19.105852 | 23.381566 | 0.000000 | 9.780485 | 0.000000 | 6.606882 | 19.282813 | 71.380232 | 0 | 11.567375 | 9.800081 | 10.481924 | 5.879988 | 11.600940 | 30.093320 | 16.181334 | 0.000000 | 5.563452 | 60.794147 | 5.022633 | 5.687386 | 0 | 65.82 | 6.093240 | 4.794537 | 0 | 6.606882 | 16.590008 | 16.314055 | 14.219595 | 41.210482 | 24.265468 | 5.098682 | 25.912254 | 12.1945093 | 5.905442 | 16.9929571 | 6.1061166 | 2.1395151 | 0.4461000 | 16.2833934 | 1.1642380 | 0.1990663 | 2.6797733 | 0.1578947 | 27 | 0 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 0 | 8 | 6 | 0 | 0 | 0 | 3 | 4.23890 | 101.2410 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 96489-71-3 | O=C1C(=C(C=NN1C(C)(C)C)SCc2ccc(cc2)C(C)(C)C)Cl | 8.5622691 | 12.357761 | -0.3822353 | 12.357761 | 0.1491767 | 0.6981585 | 364.942 | 339.742 | 364.13761 | 130 | 0 | 0.2866627 | -0.2660232 | 0.2866627 | 0.2660232 | 1.0833333 | 1.6666667 | 2.1666667 | 2.1554881 | 767.924514 | 18.120956 | 15.182746 | 16.755172 | 10.998037 | 8.0049139 | 9.3684769 | 7.9461774 | 9.3413186 | 3.7366349 | 5.3121641 | 2.2581789 | 3.4010199 | -1.26 | 1.220401e+05 | 19.069887 | 6.9278542 | 4.4241925 | 152.97860 | 0.000000 | 5.022633 | 0.000000 | 0.000000 | 5.559267 | 0.000000 | 4.794537 | 4.681803 | 5.098682 | 11.761885 | 56.637620 | 37.313105 | 5.752854 | 16.631252 | 0.000000 | 23.362825 | 0.000000 | 9.780485 | 0.000000 | 63.144676 | 0.000000 | 56.965652 | 0 | 0.000000 | 5.559267 | 0.000000 | 0.000000 | 23.362825 | 9.780485 | 16.706769 | 0.000000 | 52.669326 | 40.152332 | 5.022633 | 0.000000 | 0 | 34.89 | 0.000000 | 4.794537 | 0 | 21.535816 | 0.000000 | 10.648337 | 27.570591 | 6.196844 | 20.771212 | 50.135362 | 11.600940 | 1.4280937 | 7.800770 | 13.0818947 | 4.5144194 | 2.0354945 | 0.7547560 | 8.5806126 | 1.6837037 | 12.3980329 | 0.0000000 | 0.4736842 | 24 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 0 | 5 | 3 | 0 | 0 | 0 | 2 | 5.24150 | 103.2060 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 179101-81-6 | FC(F)(F)c2cnc(OCCCOc1c(cc(OCC=C(Cl)Cl)cc1Cl)Cl)cc2 | 8.1114129 | 12.476529 | -4.4381449 | 12.476529 | 0.0795014 | 0.3562798 | 491.120 | 477.008 | 488.96799 | 158 | 0 | 0.4173935 | -0.4903165 | 0.4903165 | 0.4173935 | 1.0000000 | 1.6551724 | 2.2068966 | 1.7903277 | 818.230358 | 21.440947 | 14.610238 | 17.633954 | 13.663722 | 8.0840619 | 9.5959198 | 5.4541659 | 7.2764305 | 3.3081232 | 4.1782334 | 2.0019978 | 2.7041362 | -1.54 | 1.661933e+06 | 23.736158 | 11.0152023 | 8.0087332 | 184.62344 | 14.210589 | 16.847862 | 5.749512 | 5.879988 | 0.000000 | 6.176298 | 0.000000 | 4.983979 | 13.171245 | 0.000000 | 46.403760 | 12.142387 | 30.816766 | 28.822482 | 27.381834 | 46.403760 | 0.000000 | 4.983979 | 0.000000 | 12.597120 | 19.820646 | 56.638518 | 0 | 17.379012 | 14.210589 | 13.171245 | 17.379012 | 46.403760 | 24.804624 | 6.176298 | 0.000000 | 11.984273 | 41.029800 | 10.045267 | 0.000000 | 0 | 40.58 | 11.739750 | 13.171245 | 0 | 45.986881 | 18.367177 | 12.132734 | 18.208754 | 0.000000 | 0.000000 | 4.983979 | 60.614348 | 53.7244774 | 23.280304 | 3.6144278 | 0.4977305 | -0.8410460 | 0.7739042 | 5.1154473 | -1.8415437 | 0.5374094 | 0.0000000 | 0.2777778 | 29 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 0 | 11 | 9 | 0 | 0 | 0 | 2 | 6.95290 | 106.5920 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
| 124495-18-7 | Fc3ccc(Oc2ccnc1cc(cc(c12)Cl)Cl)cc3 | 6.5856581 | 12.885649 | -0.3178235 | 12.885649 | 0.3178235 | 0.6257420 | 308.139 | 300.075 | 306.99670 | 100 | 0 | 0.1393662 | -0.4565481 | 0.4565481 | 0.1393662 | 1.0000000 | 1.7500000 | 2.5000000 | 2.0944529 | 774.675567 | 14.112520 | 10.108158 | 11.620015 | 9.631030 | 5.8050769 | 6.5610058 | 4.1468080 | 4.9904439 | 2.7615634 | 3.2778725 | 1.8890155 | 2.4648132 | -1.84 | 4.291735e+04 | 13.157378 | 5.2701740 | 2.5504865 | 124.27542 | 4.736863 | 17.316244 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 4.983979 | 4.390415 | 0.000000 | 0.000000 | 23.201880 | 42.464570 | 11.219477 | 15.925558 | 9.127278 | 34.104805 | 0.000000 | 4.983979 | 0.000000 | 0.000000 | 0.000000 | 64.523900 | 0 | 11.499024 | 4.736863 | 4.390415 | 11.499024 | 23.201880 | 4.983979 | 0.000000 | 5.817221 | 0.000000 | 48.661413 | 10.045267 | 10.902925 | 0 | 22.12 | 0.000000 | 4.390415 | 0 | 5.817221 | 32.447215 | 0.000000 | 12.132734 | 36.528679 | 0.000000 | 4.983979 | 27.938743 | 18.6187796 | 12.141452 | 4.2103791 | 1.6338292 | 0.6408441 | 0.7453168 | 10.7932803 | 1.6050077 | 0.0000000 | 0.0000000 | 0.0000000 | 20 | 0 | 2 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 0 | 5 | 2 | 0 | 0 | 0 | 3 | 5.47300 | 78.2370 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 130561-48-7 | O=C(O)C2=NN(c1ccc(cc1)C)c3cccc(OCCOC)c3(C2(=O)) | 3.1729045 | 12.693169 | -1.3847627 | 12.693169 | 0.1773871 | 0.6838146 | 354.362 | 336.218 | 354.12157 | 134 | 0 | 0.3600106 | -0.4903300 | 0.4903300 | 0.3600106 | 1.1538462 | 1.8846154 | 2.5384615 | 2.2914588 | 1008.853483 | 18.681434 | 14.430299 | 14.430299 | 12.524076 | 8.0077823 | 8.0077823 | 5.7217717 | 5.7217717 | 3.9006980 | 3.9006980 | 2.6198660 | 2.6198660 | -3.19 | 7.658123e+05 | 17.627190 | 7.3653126 | 3.2916068 | 148.95696 | 14.580253 | 12.356394 | 0.000000 | 11.122718 | 0.000000 | 5.969305 | 4.794537 | 9.476340 | 5.098682 | 0.000000 | 23.762553 | 31.189205 | 7.109797 | 23.197193 | 19.374790 | 16.872230 | 0.000000 | 9.780485 | 0.000000 | 6.923737 | 20.323562 | 63.945276 | 0 | 11.436898 | 10.165653 | 0.000000 | 5.749512 | 0.000000 | 41.179879 | 4.736863 | 6.923737 | 16.051917 | 47.259107 | 0.000000 | 16.590311 | 0 | 90.65 | 17.092024 | 14.695602 | 0 | 11.993106 | 23.560481 | 5.563452 | 4.681803 | 25.308899 | 31.189205 | 5.098682 | 9.473726 | 12.0306951 | 0.000000 | 24.2312890 | 13.6481470 | 0.9461139 | -1.0835482 | 12.4791263 | 0.0000000 | 2.5365802 | 1.5449299 | 0.2105263 | 26 | 1 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 1 | 7 | 6 | 0 | 0 | 0 | 3 | 2.41752 | 96.4073 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
| 102851-06-9 | N#CC(OC(=O)C(Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)c3cccc(Oc2ccccc2)c3 | 7.7521348 | 12.954961 | -4.5443165 | 12.954961 | 0.1408174 | 0.3249199 | 502.920 | 480.744 | 502.12710 | 182 | 0 | 0.4159644 | -0.4573708 | 0.4573708 | 0.4159644 | 1.0000000 | 1.6857143 | 2.2857143 | 1.7542695 | 1210.454153 | 25.587211 | 18.844070 | 19.599999 | 16.578737 | 10.6445537 | 11.0225181 | 7.9920405 | 8.3992406 | 5.0190259 | 5.3317349 | 3.1979067 | 3.4330038 | -3.70 | 4.036724e+07 | 25.914398 | 11.1502244 | 6.9009060 | 205.59606 | 14.790515 | 23.610086 | 0.000000 | 6.103966 | 0.000000 | 12.145604 | 0.000000 | 4.794537 | 18.433137 | 0.000000 | 55.780250 | 48.382475 | 5.563452 | 16.273471 | 27.439508 | 23.257631 | 5.261892 | 0.000000 | 5.917906 | 32.169580 | 5.316789 | 88.945941 | 0 | 17.568245 | 10.053652 | 18.858631 | 11.499024 | 11.600940 | 12.011146 | 15.707699 | 17.249019 | 31.078344 | 72.796405 | 5.022633 | 0.000000 | 0 | 71.35 | 29.854862 | 23.227674 | 0 | 16.627926 | 17.062475 | 18.199101 | 0.000000 | 50.245677 | 24.268323 | 5.316789 | 21.074666 | 49.9963797 | 6.020858 | 12.9549613 | 12.3024573 | -0.3562000 | -0.0161480 | 19.4409600 | -5.7730659 | 3.4575751 | 0.0000000 | 0.2307692 | 35 | 1 | 5 | 0 | 0 | 0 | 3 | 0 | 3 | 5 | 1 | 9 | 8 | 0 | 0 | 0 | 3 | 7.39568 | 126.1067 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 119168-77-3 | O=C(NCc1ccc(cc1)C(C)(C)C)c2c(c(nn2C)CC)Cl | 6.8608586 | 12.358731 | -0.2040760 | 12.358731 | 0.1255624 | 0.9230005 | 333.863 | 309.671 | 333.16079 | 124 | 0 | 0.2708755 | -0.3465887 | 0.3465887 | 0.2708755 | 1.2608696 | 1.8695652 | 2.3478261 | 2.0634595 | 696.292157 | 17.198306 | 14.404255 | 15.160184 | 10.735401 | 7.8266677 | 8.2046322 | 6.7160442 | 7.0940086 | 3.8785832 | 4.2757358 | 2.4149037 | 2.7944640 | -1.81 | 1.119277e+05 | 17.542399 | 6.7495025 | 3.9374779 | 142.39486 | 5.316789 | 5.693928 | 0.000000 | 0.000000 | 5.907180 | 0.000000 | 9.476340 | 0.000000 | 5.098682 | 0.000000 | 63.561357 | 22.962715 | 13.592428 | 10.716561 | 4.794537 | 17.508120 | 0.000000 | 15.097273 | 7.047672 | 46.075517 | 0.000000 | 51.802861 | 0 | 0.000000 | 5.316789 | 0.000000 | 0.000000 | 11.600940 | 15.687665 | 25.428241 | 0.000000 | 55.004245 | 24.265468 | 5.022633 | 0.000000 | 0 | 46.92 | 0.000000 | 4.794537 | 0 | 11.322170 | 23.682139 | 11.257380 | 5.563452 | 11.729475 | 19.056471 | 43.319416 | 11.600940 | 1.5408745 | 6.233158 | 12.3587305 | 7.6159155 | 3.6106310 | -0.2040760 | 8.2994341 | 0.7025979 | 8.9696405 | 1.7342048 | 0.4444444 | 23 | 1 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 1 | 5 | 4 | 0 | 0 | 0 | 2 | 3.86340 | 93.9082 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 79538-32-2 | O=C(OCc1c(F)c(F)c(c(F)c1(F))C)C2C(C=C(C(F)(F)F)Cl)C2(C)(C) | 9.7768672 | 13.777495 | -4.7798713 | 13.777495 | 0.6665301 | 0.3638047 | 418.736 | 404.624 | 418.05705 | 150 | 0 | 0.4261223 | -0.4603354 | 0.4603354 | 0.4261223 | 1.1111111 | 1.5925926 | 2.0370370 | 2.1617392 | 785.475552 | 20.894823 | 14.279370 | 15.035299 | 12.207137 | 7.6337019 | 8.0116664 | 6.8043780 | 7.2115781 | 4.6938574 | 5.0341313 | 2.8377497 | 2.9734830 | -1.77 | 5.233871e+05 | 21.529180 | 6.9965084 | 3.9253850 | 154.48741 | 4.736863 | 11.639168 | 23.268883 | 0.000000 | 0.000000 | 12.145604 | 4.794537 | 17.561660 | 13.171245 | 0.000000 | 31.524434 | 18.256634 | 5.563452 | 11.481357 | 40.264305 | 17.570245 | 0.000000 | 0.000000 | 17.250803 | 33.554392 | 0.000000 | 45.504093 | 0 | 0.000000 | 0.000000 | 30.732905 | 0.000000 | 11.600940 | 12.145604 | 16.138282 | 47.443423 | 24.974377 | 11.108306 | 0.000000 | 0.000000 | 0 | 26.30 | 75.431361 | 35.527442 | 0 | 0.000000 | 6.076020 | 6.923737 | 13.847474 | 0.000000 | 0.000000 | 0.000000 | 16.337803 | 96.8180533 | 5.154837 | 12.0870326 | -1.4068142 | -2.9288928 | -9.6816361 | 0.0000000 | -4.1133412 | 2.6818727 | 0.0000000 | 0.4705882 | 27 | 0 | 2 | 1 | 0 | 1 | 1 | 0 | 1 | 2 | 0 | 10 | 4 | 1 | 0 | 1 | 2 | 5.55182 | 81.5590 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 7696-12-0 | O=C(OCN1C(=O)C2=C(C1(=O))CCCC2)C3C(C=C(C)C)C3(C)(C) | 6.8672055 | 12.383034 | -0.3259519 | 12.383034 | 0.1340593 | 0.4512450 | 331.412 | 306.212 | 331.17836 | 130 | 0 | 0.3113625 | -0.4434121 | 0.4434121 | 0.3113625 | 1.1666667 | 1.7083333 | 2.2083333 | 1.6115844 | 638.854273 | 17.645900 | 14.847791 | 14.847791 | 11.246925 | 8.6470871 | 8.6470871 | 7.8638609 | 7.8638609 | 5.4878681 | 5.4878681 | 3.9286421 | 3.9286421 | -1.91 | 2.495825e+05 | 16.930714 | 5.8669787 | 2.6982555 | 142.26945 | 4.736863 | 0.000000 | 6.730817 | 0.000000 | 11.814360 | 5.969305 | 14.383612 | 4.899910 | 0.000000 | 0.000000 | 25.496599 | 50.863657 | 11.146209 | 5.917906 | 19.120475 | 17.783665 | 0.000000 | 4.899910 | 17.250803 | 53.378235 | 6.730817 | 22.795334 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 29.414391 | 19.120475 | 17.250803 | 53.378235 | 22.795334 | 0.000000 | 0.000000 | 0 | 63.68 | 0.000000 | 14.383612 | 0 | 41.765284 | 23.987852 | 17.741553 | 5.573105 | 0.000000 | 27.694949 | 6.076020 | 4.736863 | 5.3336210 | 0.000000 | 38.1290951 | 0.0000000 | 2.2808347 | -0.9315874 | 0.0000000 | 5.2796775 | 7.8250257 | 0.0000000 | 0.6315789 | 24 | 0 | 5 | 2 | 1 | 3 | 0 | 0 | 0 | 4 | 0 | 5 | 4 | 1 | 0 | 1 | 3 | 2.96490 | 88.4980 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 59669-26-0 | O=C(ON=C(C)SC)N(C)SN(C(=O)ON=C(C)SC)C | 7.1182892 | 11.590774 | -0.7112541 | 11.590774 | 0.6077707 | 0.2520888 | 354.479 | 336.335 | 354.04902 | 120 | 0 | 0.4466888 | -0.2964440 | 0.4466888 | 0.2964440 | 0.8571429 | 1.1904762 | 1.4761905 | 4.3323185 | 392.525870 | 16.413849 | 12.646592 | 15.096082 | 9.810968 | 5.5603926 | 8.7401791 | 3.4198336 | 6.6767195 | 1.8545732 | 3.9733297 | 0.6465445 | 1.4375748 | -1.07 | 2.497951e+04 | 19.930000 | 10.6273699 | 8.7301152 | 136.43234 | 0.000000 | 10.087434 | 0.000000 | 0.000000 | 0.000000 | 12.186480 | 9.675177 | 18.199506 | 0.000000 | 23.523770 | 10.311426 | 26.359013 | 14.095344 | 12.133961 | 19.264252 | 57.931645 | 0.000000 | 8.610432 | 10.311426 | 13.847474 | 26.606882 | 0.000000 | 0 | 0.000000 | 0.000000 | 9.589074 | 0.000000 | 35.657731 | 57.491228 | 9.675177 | 0.000000 | 13.847474 | 10.311426 | 0.000000 | 0.000000 | 0 | 83.80 | 12.186480 | 9.589074 | 0 | 0.000000 | 10.087434 | 20.744393 | 37.619114 | 13.847474 | 12.511538 | 19.986603 | 0.000000 | 2.2014064 | 3.509503 | 32.5341920 | 8.4198560 | 0.0000000 | 0.0000000 | 0.0000000 | 2.2005297 | 3.4179766 | 2.8832035 | 0.6000000 | 21 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | 11 | 4 | 0 | 0 | 0 | 0 | 3.07920 | 89.3270 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 2303-17-5 | O=C(N(C(C)C)C(C)C)SCC(=C(Cl)Cl)Cl | 6.5248168 | 11.874688 | -0.0159877 | 11.874688 | 0.0159877 | 0.7401534 | 304.670 | 288.542 | 303.00182 | 94 | 0 | 0.2819497 | -0.3287466 | 0.3287466 | 0.2819497 | 1.1250000 | 1.5625000 | 1.8750000 | 4.3951021 | 267.237707 | 12.878315 | 9.759411 | 12.843694 | 7.268632 | 4.9168292 | 7.0363212 | 3.8146581 | 6.1468857 | 1.8509276 | 3.8724974 | 1.2721112 | 2.6931171 | 0.43 | 1.723385e+03 | 16.430000 | 7.6977155 | 5.6672714 | 116.28839 | 4.899910 | 4.491468 | 0.000000 | 0.000000 | 5.239212 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 46.564705 | 27.694949 | 17.836535 | 5.032286 | 4.794537 | 51.803916 | 0.000000 | 4.899910 | 0.000000 | 39.778630 | 5.752854 | 9.523755 | 0 | 0.000000 | 0.000000 | 4.794537 | 0.000000 | 46.564705 | 27.975657 | 0.000000 | 0.000000 | 27.694949 | 9.523755 | 0.000000 | 0.000000 | 0 | 20.31 | 0.000000 | 4.794537 | 0 | 21.814362 | 10.785140 | 11.761885 | 0.000000 | 4.899910 | 27.694949 | 0.000000 | 34.802820 | 0.0163061 | 17.836171 | 13.6633510 | 0.2841471 | 0.0000000 | 0.3042284 | 0.3226455 | 0.0000000 | 7.9064839 | 0.0000000 | 0.7000000 | 16 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 6 | 4 | 0 | 0 | 0 | 0 | 4.84390 | 74.5500 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 101200-48-0 | O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(n2)C)OC)C | 2.6457431 | 12.565368 | -4.3685759 | 12.565368 | 0.0314407 | 0.7167291 | 395.397 | 378.261 | 395.08995 | 144 | 0 | 0.3387538 | -0.4666572 | 0.4666572 | 0.3387538 | 1.1111111 | 1.7777778 | 2.4074074 | 2.3194952 | 978.412834 | 20.189870 | 14.955993 | 15.772490 | 12.689908 | 7.4379930 | 8.9211563 | 5.1267316 | 6.7775557 | 3.3056633 | 4.6840384 | 1.9937521 | 3.1691361 | -3.28 | 6.965477e+05 | 20.037079 | 7.9491854 | 4.4687099 | 154.95770 | 9.473726 | 10.719888 | 0.000000 | 5.948339 | 10.023291 | 18.010885 | 4.899910 | 22.728966 | 14.951936 | 0.000000 | 12.132734 | 19.056471 | 7.047672 | 19.783047 | 27.480597 | 27.972050 | 0.000000 | 19.674030 | 0.000000 | 11.819221 | 26.167177 | 35.653324 | 0 | 6.010465 | 14.358868 | 10.742876 | 6.010465 | 0.000000 | 56.637419 | 14.760154 | 6.923737 | 16.182393 | 29.160952 | 0.000000 | 0.000000 | 0 | 140.68 | 26.919194 | 18.006871 | 0 | 23.346660 | 0.000000 | 12.009707 | 38.422938 | 6.923737 | 4.722095 | 19.688799 | 4.736863 | 36.4532930 | 0.000000 | 36.3515820 | 0.0000000 | -0.2077520 | -0.6960149 | 4.2636102 | 0.0000000 | 1.5583269 | -0.6397119 | 0.2666667 | 27 | 1 | 11 | 0 | 0 | 0 | 1 | 1 | 2 | 9 | 1 | 12 | 5 | 0 | 0 | 0 | 2 | 0.50992 | 93.0180 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 141517-21-7 | O=C(OC)C(=NOC)c1ccccc1CON=C(c2cccc(c2)C(F)(F)F)C | 7.5697037 | 12.851673 | -4.4433952 | 12.851673 | 0.0483519 | 0.3917777 | 408.376 | 389.224 | 408.12969 | 154 | 0 | 0.4159320 | -0.4641838 | 0.4641838 | 0.4159320 | 1.0344828 | 1.7586207 | 2.4137931 | 2.2074515 | 923.937484 | 21.440947 | 15.987223 | 15.987223 | 13.773406 | 8.3949995 | 8.3949995 | 5.7998947 | 5.7998947 | 3.8630085 | 3.8630085 | 2.4334658 | 2.4334658 | -3.36 | 2.069503e+06 | 21.934664 | 9.7193320 | 5.8059924 | 165.10552 | 14.412040 | 13.716679 | 5.711685 | 0.000000 | 0.000000 | 12.145604 | 0.000000 | 4.794537 | 13.171245 | 0.000000 | 46.709628 | 24.619923 | 11.126903 | 18.384934 | 32.377822 | 17.392675 | 0.000000 | 0.000000 | 10.311426 | 19.706918 | 14.219595 | 70.784742 | 0 | 0.000000 | 0.000000 | 13.171245 | 0.000000 | 0.000000 | 31.612270 | 31.989758 | 0.000000 | 29.177543 | 58.842362 | 0.000000 | 0.000000 | 0 | 69.48 | 17.709055 | 17.965782 | 0 | 23.593704 | 11.126903 | 12.132734 | 33.276066 | 24.265468 | 0.000000 | 10.311426 | 14.412040 | 43.2585351 | 0.000000 | 21.9462049 | 7.5797802 | 0.7224289 | -0.6917153 | 11.5448557 | -4.4433952 | 1.4859675 | 2.5140048 | 0.2500000 | 29 | 0 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 6 | 0 | 9 | 7 | 0 | 0 | 0 | 2 | 4.16970 | 100.4480 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 64628-44-0 | O=C(NC(=O)c1ccccc1Cl)Nc2ccc(OC(F)(F)F)cc2 | 8.3506356 | 12.039023 | -4.7979254 | 12.039023 | 0.1141128 | 0.8636950 | 358.703 | 348.623 | 358.03320 | 126 | 0 | 0.5725963 | -0.4057973 | 0.5725963 | 0.4057973 | 1.0000000 | 1.6250000 | 2.2083333 | 1.9497265 | 748.374651 | 17.742276 | 11.855405 | 12.611334 | 11.243002 | 6.4711430 | 6.8491075 | 4.4602748 | 4.8674749 | 2.6913084 | 3.0208966 | 1.7180867 | 1.9396414 | -2.74 | 1.542265e+05 | 17.611317 | 7.2214312 | 5.1652722 | 138.91951 | 10.053652 | 5.749512 | 0.000000 | 0.000000 | 5.907180 | 12.393473 | 10.111326 | 4.794537 | 0.000000 | 13.171245 | 23.733674 | 36.398202 | 5.687386 | 10.586085 | 27.497183 | 29.226620 | 0.000000 | 5.316789 | 0.000000 | 6.362359 | 5.316789 | 59.117021 | 0 | 5.749512 | 15.370440 | 23.653169 | 5.749512 | 11.600940 | 18.300653 | 0.000000 | 0.000000 | 10.357989 | 48.530937 | 5.022633 | 0.000000 | 0 | 67.43 | 24.050165 | 22.760320 | 0 | 16.273471 | 0.000000 | 12.132734 | 24.265468 | 12.132734 | 0.000000 | 15.370440 | 11.600940 | 39.8171810 | 5.834614 | 23.5993782 | 4.5323083 | 0.2890971 | -1.1428455 | 9.7293036 | -4.7979254 | 0.0000000 | 0.0000000 | 0.0666667 | 24 | 2 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 2 | 9 | 3 | 0 | 0 | 0 | 2 | 4.20050 | 81.0619 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 27519-02-4 | C(=CCCCCCCCCCCCCC)CCCCCCCC | 5.4751395 | 2.430331 | 1.3096788 | 2.430331 | 1.3096788 | 0.1642697 | 322.621 | 276.253 | 322.35995 | 138 | 0 | -0.0350735 | -0.0885393 | 0.0885393 | 0.0350735 | 0.3478261 | 0.6086957 | 0.9130435 | 3.0230693 | 216.078200 | 16.849242 | 16.589729 | 16.589729 | 11.414214 | 11.0640435 | 11.0640435 | 7.3520556 | 7.3520556 | 4.8653551 | 4.8653551 | 3.2046233 | 3.2046233 | -0.26 | 1.190728e+05 | 22.740000 | 21.7400000 | 21.7400000 | 148.07837 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 122.311839 | 25.683287 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 135.843085 | 0.000000 | 12.152040 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 135.843085 | 12.152040 | 0.000000 | 0.000000 | 0 | 0.00 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 121.995611 | 0.000000 | 0.000000 | 25.999515 | 0.000000 | 0.0000000 | 0.000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 31.9154491 | 4.5845509 | 0.0000000 | 0.9130435 | 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19 | 0 | 0 | 0 | 0 | 8.99430 | 108.2110 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15 | 0 |
| 57-06-7 | C(=NCC=C)=S | 5.1330575 | 4.253009 | 0.5868056 | 4.253009 | 0.5868056 | 0.2883569 | 99.158 | 94.118 | 99.01427 | 32 | 0 | 0.0670857 | -0.2283523 | 0.2283523 | 0.0670857 | 2.0000000 | 2.6666667 | 2.8333333 | 3.0739155 | 81.548875 | 4.828427 | 3.347026 | 4.163522 | 2.914214 | 1.5604553 | 1.9687036 | 0.7206503 | 0.9032245 | 0.2849363 | 0.4140357 | 0.1018175 | 0.1763531 | -0.46 | 2.098630e+01 | 5.540000 | 4.5400000 | 3.5400000 | 42.39858 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 4.992405 | 0.000000 | 6.578936 | 6.076020 | 12.217873 | 0.000000 | 11.706018 | 0.000000 | 17.379135 | 0.000000 | 0.000000 | 4.992405 | 0.000000 | 6.544756 | 12.654956 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 12.217873 | 11.706018 | 0.000000 | 0.000000 | 0.000000 | 17.647361 | 0.000000 | 0.000000 | 0 | 12.36 | 0.000000 | 0.000000 | 0 | 0.000000 | 6.544756 | 0.000000 | 0.000000 | 6.076020 | 0.000000 | 28.950476 | 0.000000 | 0.0000000 | 4.253009 | 3.5370370 | 2.2056944 | 0.0000000 | 0.0000000 | 0.0000000 | 1.6659722 | 4.0049537 | 0.0000000 | 0.2500000 | 6 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1.27520 | 30.0900 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 10222-01-2 | N#CC(C(=O)N)(Br)Br | 5.4412902 | 10.158056 | -1.3888889 | 10.158056 | 0.7500000 | 0.6791319 | 241.870 | 239.854 | 239.85339 | 44 | 0 | 0.2593655 | -0.3667607 | 0.3667607 | 0.2593655 | 1.7500000 | 2.1250000 | 2.1250000 | 4.1936096 | 147.852637 | 6.784457 | 3.688741 | 6.860734 | 3.504036 | 1.5943706 | 3.1803671 | 1.0504472 | 4.4935866 | 0.4498776 | 1.5860951 | 0.0550966 | 0.0550966 | -0.08 | 3.833669e+01 | 7.920000 | 2.4644849 | 1.8010352 | 63.09822 | 5.733668 | 6.069221 | 0.000000 | 3.233526 | 5.907180 | 0.000000 | 4.794537 | 0.000000 | 5.261892 | 0.000000 | 0.000000 | 31.859888 | 0.000000 | 0.000000 | 4.794537 | 37.767068 | 5.261892 | 0.000000 | 5.733668 | 3.233526 | 0.000000 | 0.000000 | 0 | 6.069221 | 5.733668 | 0.000000 | 0.000000 | 31.859888 | 9.140706 | 4.794537 | 11.331113 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 66.88 | 9.140706 | 4.794537 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.069221 | 0.000000 | 31.859888 | 10.995559 | -1.3888889 | 5.452546 | 10.1580556 | 8.1198611 | 4.7255556 | -0.7500000 | 1.5995370 | 0.0000000 | 0.0000000 | 0.0000000 | 0.3333333 | 8 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 5 | 1 | 0 | 0 | 0 | 0 | 0.48138 | 35.3924 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 131341-86-1 | N#Cc1c[nH]cc1c3cccc2OC(F)(F)Oc23 | 5.5284646 | 13.023776 | -3.6651286 | 13.023776 | 0.0392687 | 0.8436434 | 248.188 | 242.140 | 248.03973 | 90 | 0 | 0.5858089 | -0.3952593 | 0.5858089 | 0.3952593 | 1.1666667 | 2.0000000 | 2.7777778 | 2.1740221 | 658.337289 | 12.750712 | 8.906391 | 8.906391 | 8.605285 | 5.0667853 | 5.0667853 | 3.6948217 | 3.6948217 | 2.5846993 | 2.5846993 | 1.8604069 | 1.8604069 | -2.55 | 2.009827e+04 | 10.594326 | 3.4691871 | 1.4864741 | 100.37245 | 14.457704 | 6.069221 | 11.499024 | 0.000000 | 0.000000 | 6.294650 | 0.000000 | 0.000000 | 5.261892 | 8.780830 | 12.132734 | 6.066367 | 23.520590 | 5.563452 | 18.254556 | 0.000000 | 5.261892 | 4.983979 | 0.000000 | 6.294650 | 0.000000 | 36.156240 | 0 | 28.695148 | 9.473726 | 8.780830 | 11.499024 | 0.000000 | 11.278628 | 0.000000 | 11.331113 | 5.563452 | 30.592788 | 0.000000 | 11.126903 | 0 | 58.04 | 6.294650 | 8.780830 | 0 | 11.499024 | 16.690355 | 0.000000 | 12.263211 | 18.329578 | 6.069221 | 14.457704 | 5.261892 | 34.8752409 | 0.000000 | 2.7532922 | 8.9296166 | 1.2364272 | -0.0961206 | 6.5116449 | -0.6267679 | 0.0000000 | 0.0000000 | 0.0833333 | 18 | 1 | 4 | 0 | 1 | 1 | 1 | 1 | 2 | 3 | 1 | 6 | 1 | 0 | 0 | 0 | 3 | 2.87488 | 57.1467 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 122453-73-0 | N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC | 7.7181715 | 13.409103 | -4.6327280 | 13.409103 | 0.0978236 | 0.6752304 | 407.617 | 396.529 | 405.96954 | 122 | 0 | 0.4321831 | -0.3610506 | 0.4321831 | 0.3610506 | 1.3043478 | 1.9130435 | 2.3913043 | 2.7738657 | 748.053199 | 17.198306 | 11.916113 | 14.258038 | 10.807079 | 6.5377836 | 7.7087463 | 4.5525812 | 5.7820153 | 3.1265166 | 4.1505615 | 2.1867097 | 3.0279803 | -1.49 | 1.138455e+05 | 17.857503 | 6.9523455 | 3.5470173 | 143.90588 | 9.303963 | 18.493966 | 0.000000 | 0.000000 | 0.000000 | 6.176298 | 0.000000 | 0.000000 | 18.433137 | 0.000000 | 23.733674 | 40.549867 | 11.629515 | 15.730099 | 17.908108 | 27.530884 | 5.261892 | 4.567100 | 0.000000 | 19.830852 | 6.606882 | 45.018201 | 0 | 17.326601 | 0.000000 | 13.171245 | 0.000000 | 27.530884 | 11.173982 | 17.643978 | 11.331113 | 18.181117 | 28.738188 | 5.022633 | 11.257380 | 0 | 37.95 | 11.870226 | 18.433137 | 0 | 29.067798 | 10.586085 | 4.567100 | 0.000000 | 31.189205 | 6.069221 | 15.929944 | 16.337803 | 46.0475007 | 8.727164 | 0.0000000 | 9.7658770 | -0.4671572 | 0.0000000 | 8.0617259 | -4.6327280 | 1.6087288 | 0.0000000 | 0.2666667 | 23 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 8 | 4 | 0 | 0 | 0 | 2 | 5.45548 | 83.9210 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 35691-65-7 | N#CCCC(C#N)(CBr)Br | 5.0806804 | 8.575625 | -0.5528472 | 8.575625 | 0.4071528 | 0.7357722 | 265.936 | 259.888 | 263.88977 | 54 | 0 | 0.1225440 | -0.1983459 | 0.1983459 | 0.1225440 | 1.4000000 | 2.0000000 | 2.3000000 | 3.8705862 | 179.167288 | 8.035534 | 5.271676 | 8.443670 | 4.681980 | 2.7141172 | 4.6285844 | 1.8688537 | 3.9475561 | 1.0452569 | 3.6091405 | 0.4066333 | 1.0106342 | -0.06 | 1.441782e+02 | 9.940000 | 4.7091647 | 3.1952497 | 77.08422 | 0.000000 | 4.324259 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 10.523783 | 0.000000 | 31.859888 | 6.420822 | 11.750911 | 12.138443 | 0.000000 | 31.859888 | 10.523783 | 0.000000 | 0.000000 | 17.165902 | 5.330090 | 0.000000 | 0 | 12.138443 | 0.000000 | 0.000000 | 0.000000 | 31.859888 | 9.654348 | 0.000000 | 22.662226 | 12.841643 | 0.000000 | 0.000000 | 0.000000 | 0 | 47.58 | 4.324259 | 0.000000 | 0 | 0.000000 | 18.171733 | 0.000000 | 0.000000 | 0.000000 | 6.069221 | 37.929109 | 10.523783 | -0.5528472 | 6.408812 | 0.0000000 | 17.3544515 | 0.0000000 | 0.0000000 | 4.0716667 | 0.9679167 | 0.0000000 | 0.0000000 | 0.6666667 | 10 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 2.34236 | 45.9120 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 420-04-2 | N#CN | 4.1184703 | 7.097222 | 1.2500000 | 7.097222 | 1.2500000 | 0.2911680 | 42.041 | 40.025 | 42.02180 | 16 | 0 | 0.1731721 | -0.3372021 | 0.3372021 | 0.1731721 | 2.0000000 | 2.0000000 | 2.0000000 | 2.4755342 | 24.264663 | 2.707107 | 1.524564 | 1.524564 | 1.414214 | 0.5122819 | 0.5122819 | 0.1290994 | 0.1290994 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | -0.71 | 2.754888e+00 | 2.290000 | 1.2900000 | 1.2900000 | 18.47172 | 5.733668 | 0.000000 | 6.193156 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.261892 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.261892 | 0.000000 | 5.733668 | 0.000000 | 0.000000 | 0.000000 | 0 | 6.193156 | 5.733668 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.455048 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 49.81 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 6.193156 | 0.000000 | 0.000000 | 5.733668 | 5.261892 | 0.0000000 | 0.000000 | 0.0000000 | 7.0972222 | 4.1527778 | 0.0000000 | 0.0000000 | 1.2500000 | 0.0000000 | 0.0000000 | 0.0000000 | 3 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | -0.57382 | 9.8004 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 6317-18-6 | N#CSCSC#N | 6.3261677 | 7.883102 | 0.5486111 | 7.883102 | 0.5486111 | 0.3215945 | 130.197 | 128.181 | 129.96594 | 36 | 0 | 0.1337402 | -0.1851261 | 0.1851261 | 0.1337402 | 1.1428571 | 1.5714286 | 1.8571429 | 2.7683856 | 95.083765 | 5.535534 | 3.418031 | 5.051024 | 3.414214 | 1.4328122 | 3.4040093 | 0.5891005 | 2.4744081 | 0.2469506 | 1.4479585 | 0.0821674 | 0.7395067 | -0.32 | 3.550961e+01 | 6.680000 | 5.6800000 | 5.6800000 | 50.50051 | 0.000000 | 10.802507 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 10.523783 | 0.000000 | 0.000000 | 23.523770 | 0.000000 | 5.084886 | 0.000000 | 23.523770 | 10.523783 | 0.000000 | 0.000000 | 0.000000 | 5.084886 | 0.000000 | 0 | 10.802507 | 0.000000 | 0.000000 | 0.000000 | 23.523770 | 5.084886 | 0.000000 | 21.326290 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 47.58 | 0.000000 | 0.000000 | 0 | 0.000000 | 5.084886 | 23.523770 | 0.000000 | 0.000000 | 10.802507 | 0.000000 | 10.523783 | 0.0000000 | 2.157407 | 0.0000000 | 20.0092593 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.3333333 | 7 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 1.37246 | 31.2750 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 |
| 21564-17-0 | N#CSCSc2nc1ccccc1s2 | 6.8946034 | 8.366691 | 0.7463511 | 8.366691 | 0.7463511 | 0.3544295 | 238.362 | 232.314 | 237.96931 | 70 | 0 | 0.1514634 | -0.2296124 | 0.2296124 | 0.1514634 | 1.4285714 | 2.2857143 | 3.0714286 | 2.1548976 | 439.106957 | 9.803119 | 7.135680 | 9.585170 | 6.898178 | 3.8920175 | 6.6797112 | 2.4453110 | 5.8238101 | 1.5801385 | 4.4248797 | 1.0190312 | 3.6667529 | -0.70 | 2.803560e+03 | 9.839880 | 4.6898594 | 2.2082135 | 94.34176 | 0.000000 | 5.401253 | 4.339656 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 4.983979 | 5.261892 | 11.336786 | 23.894619 | 23.894619 | 0.000000 | 15.301506 | 0.000000 | 45.077176 | 5.261892 | 4.983979 | 0.000000 | 4.339656 | 5.084886 | 24.265468 | 0 | 5.401253 | 0.000000 | 0.000000 | 0.000000 | 34.860556 | 10.068864 | 0.000000 | 10.663145 | 0.000000 | 28.605124 | 0.000000 | 10.216621 | 0 | 36.68 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 14.941242 | 16.461805 | 23.098671 | 23.600355 | 11.050346 | 5.261892 | 2.2415812 | 4.543464 | 4.4432663 | 11.1574334 | 1.0434793 | 0.0000000 | 8.0707757 | 0.0000000 | 0.0000000 | 0.0000000 | 0.1111111 | 14 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 0 | 5 | 3 | 0 | 0 | 0 | 2 | 3.56018 | 63.5480 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
| 66215-27-8 | n1c(nc(nc1N)NC2CC2)N | 4.1912995 | 5.373337 | 0.1580093 | 5.373337 | 0.1580093 | 0.5525575 | 166.188 | 156.108 | 166.09669 | 64 | 0 | 0.2290010 | -0.3675907 | 0.3675907 | 0.2290010 | 1.0833333 | 1.6666667 | 2.1666667 | 2.1770478 | 273.839826 | 8.552042 | 6.487905 | 6.487905 | 5.737183 | 3.7741628 | 3.7741628 | 2.7940260 | 2.7940260 | 1.5805761 | 1.5805761 | 0.8841644 | 0.8841644 | -1.59 | 1.077751e+03 | 7.080415 | 2.4715218 | 1.5234734 | 69.40899 | 16.784124 | 0.000000 | 0.000000 | 17.845018 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 14.951936 | 0.000000 | 0.000000 | 12.841643 | 6.041841 | 0.000000 | 0.000000 | 17.845018 | 0.000000 | 14.951936 | 0.000000 | 18.883484 | 16.784124 | 0.000000 | 0 | 0.000000 | 16.784124 | 17.845018 | 0.000000 | 0.000000 | 20.993776 | 0.000000 | 0.000000 | 12.841643 | 0.000000 | 0.000000 | 0.000000 | 0 | 102.74 | 0.000000 | 0.000000 | 0 | 11.896679 | 11.990180 | 12.841643 | 0.000000 | 0.000000 | 0.000000 | 20.268724 | 11.467335 | 0.0000000 | 0.000000 | 11.4125208 | 3.0752778 | 10.7466742 | 0.7905556 | 0.4918519 | 2.3164531 | 0.0000000 | 0.0000000 | 0.5000000 | 12 | 5 | 6 | 1 | 0 | 1 | 0 | 1 | 1 | 6 | 3 | 6 | 2 | 1 | 0 | 1 | 2 | -0.38970 | 45.2965 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 886-50-0 | n1c(nc(nc1NC(C)(C)C)SC)NCC | 4.8139602 | 4.309135 | -0.0550436 | 4.309135 | 0.0550436 | 0.7882460 | 241.364 | 222.212 | 241.13612 | 90 | 0 | 0.2283970 | -0.3543269 | 0.3543269 | 0.2283970 | 1.1250000 | 1.7500000 | 2.2500000 | 2.9450009 | 347.552892 | 12.181798 | 10.456996 | 11.273492 | 7.442002 | 5.2646734 | 6.4894183 | 4.3746522 | 5.1480489 | 1.6191621 | 2.1668846 | 1.0762711 | 1.4317820 | -1.04 | 2.563250e+03 | 13.026845 | 5.3371925 | 4.2197314 | 100.86778 | 10.633577 | 0.000000 | 5.156436 | 11.896679 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 14.951936 | 0.000000 | 11.761885 | 33.950718 | 12.083682 | 0.000000 | 0.000000 | 23.658563 | 0.000000 | 14.951936 | 0.000000 | 38.390310 | 23.434103 | 0.000000 | 0 | 0.000000 | 10.633577 | 11.896679 | 0.000000 | 11.761885 | 33.291386 | 0.000000 | 0.000000 | 27.694949 | 5.156436 | 0.000000 | 0.000000 | 0 | 62.73 | 0.000000 | 0.000000 | 0 | 5.538925 | 11.896679 | 11.701193 | 11.761885 | 0.000000 | 13.179506 | 46.356724 | 0.000000 | 0.0000000 | 1.506765 | 12.8690864 | 7.0520200 | -0.0550436 | 1.2327778 | 0.0000000 | 1.9503250 | 9.0274028 | 0.0000000 | 0.7000000 | 16 | 2 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 2 | 6 | 4 | 0 | 0 | 0 | 1 | 2.23570 | 69.1474 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 95737-68-1 | n1ccccc1OC(C)COc3ccc(Oc2ccccc2)cc3 | 5.9048968 | 5.749427 | -0.0970877 | 5.749427 | 0.0970877 | 0.6311275 | 321.376 | 302.224 | 321.13649 | 122 | 0 | 0.2130404 | -0.4897434 | 0.4897434 | 0.2130404 | 0.7916667 | 1.4583333 | 2.1666667 | 1.4894822 | 729.850574 | 16.614673 | 13.461969 | 13.461969 | 11.792826 | 7.8290042 | 7.8290042 | 5.2939669 | 5.2939669 | 3.2470336 | 3.2470336 | 2.0990599 | 2.0990599 | -3.01 | 4.237517e+05 | 15.869385 | 8.0151156 | 4.7448621 | 141.20070 | 14.210589 | 29.959384 | 0.000000 | 5.879988 | 0.000000 | 0.000000 | 0.000000 | 4.983979 | 0.000000 | 0.000000 | 24.265468 | 49.388307 | 12.263211 | 0.000000 | 14.210589 | 0.000000 | 0.000000 | 4.983979 | 0.000000 | 13.027704 | 6.606882 | 78.993248 | 0 | 23.128524 | 14.210589 | 0.000000 | 23.128524 | 0.000000 | 17.694827 | 0.000000 | 0.000000 | 6.923737 | 78.993248 | 0.000000 | 0.000000 | 0 | 40.58 | 0.000000 | 0.000000 | 0 | 6.103966 | 12.486870 | 17.248535 | 0.000000 | 6.196844 | 79.720142 | 4.983979 | 14.210589 | 17.1642795 | 0.000000 | 4.1308732 | 0.0000000 | 0.0000000 | 2.9462753 | 22.7669713 | 1.6056615 | 2.3859392 | 0.0000000 | 0.1500000 | 24 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 0 | 4 | 7 | 0 | 0 | 0 | 3 | 4.72020 | 92.7800 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 60207-90-1 | n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl | 4.6709532 | 6.374304 | -0.9630864 | 6.374304 | 0.0419131 | 0.8322004 | 342.226 | 325.090 | 341.06978 | 118 | 0 | 0.2166722 | -0.3416219 | 0.3416219 | 0.2166722 | 1.4090909 | 2.2727273 | 2.9545455 | 1.9566237 | 635.722727 | 15.579140 | 12.206595 | 13.718453 | 10.626959 | 7.2248041 | 7.9807331 | 5.3096773 | 6.1533132 | 3.6482998 | 4.1961059 | 2.6644078 | 3.2168687 | -1.14 | 1.539404e+05 | 15.744191 | 6.5422555 | 3.1272841 | 138.69777 | 9.473726 | 19.199397 | 0.000000 | 5.787111 | 0.000000 | 0.000000 | 0.000000 | 9.665781 | 5.098682 | 0.000000 | 42.612806 | 18.553556 | 10.586085 | 17.733482 | 9.473726 | 23.201880 | 0.000000 | 14.764463 | 0.000000 | 38.201214 | 6.606882 | 46.462460 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.201880 | 27.475312 | 21.805594 | 0.000000 | 25.328832 | 30.853741 | 10.045267 | 0.000000 | 0 | 49.17 | 5.787111 | 0.000000 | 0 | 6.103966 | 23.196905 | 18.405095 | 6.327320 | 23.141857 | 6.066367 | 17.006397 | 32.675606 | 13.9584910 | 12.370854 | 3.9675600 | 5.2398461 | 0.7571016 | -0.9630864 | 5.3224665 | 5.1184849 | 3.0338385 | 0.0000000 | 0.4666667 | 22 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 7 | 5 | 0 | 1 | 1 | 3 | 3.65340 | 83.8950 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 148-79-8 | n1cscc1c2nc3ccccc3([nH]2) | 5.5933887 | 4.443796 | 0.8402315 | 4.443796 | 0.8402315 | 0.6572828 | 201.254 | 194.198 | 201.03607 | 68 | 0 | 0.1575399 | -0.3366168 | 0.3366168 | 0.1575399 | 1.2142857 | 2.1428571 | 2.9285714 | 2.2440948 | 520.528596 | 9.380469 | 7.266777 | 8.083274 | 6.932653 | 4.2664492 | 5.2092582 | 2.9762423 | 3.6949286 | 2.0643154 | 2.6507840 | 1.4035849 | 1.9402514 | -1.68 | 4.544967e+03 | 7.698702 | 2.9198357 | 1.1176994 | 84.45898 | 4.983979 | 5.693928 | 5.824404 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 9.967957 | 0.000000 | 11.336786 | 12.132734 | 12.132734 | 5.380063 | 16.543941 | 0.000000 | 22.370187 | 0.000000 | 14.951936 | 0.000000 | 0.000000 | 0.000000 | 35.156070 | 0 | 11.518332 | 0.000000 | 0.000000 | 0.000000 | 11.336786 | 14.951936 | 0.000000 | 0.000000 | 0.000000 | 35.156070 | 0.000000 | 22.551734 | 0 | 41.57 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 22.551734 | 0.000000 | 11.336786 | 35.156070 | 14.951936 | 0.000000 | 0.0000000 | 1.573220 | 11.8813256 | 1.9838426 | 4.7499074 | 0.8402315 | 7.9714725 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 14 | 1 | 3 | 0 | 0 | 0 | 1 | 2 | 3 | 3 | 1 | 4 | 1 | 0 | 0 | 0 | 3 | 2.68640 | 57.2017 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
| 52-51-7 | O=N+C(CO)(CO)Br | 5.0957648 | 9.922014 | -1.7708333 | 9.922014 | 0.7256944 | 0.2738440 | 199.988 | 193.940 | 198.94802 | 54 | 0 | 0.3190348 | -0.3877725 | 0.3877725 | 0.3190348 | 1.5555556 | 1.8888889 | 1.8888889 | 4.0903405 | 112.380375 | 7.491564 | 4.450315 | 6.036312 | 4.064696 | 2.1172997 | 2.9102980 | 1.4913420 | 2.9674505 | 0.8117565 | 1.6028546 | 0.1654701 | 0.1654701 | -0.20 | 7.437071e+01 | 8.800000 | 3.0921811 | 1.8844585 | 59.57813 | 10.213055 | 13.213764 | 0.000000 | 0.000000 | 0.000000 | 4.448193 | 10.114318 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 20.853255 | 0.000000 | 15.136366 | 15.929944 | 0.000000 | 0.000000 | 0.000000 | 4.448193 | 13.213764 | 10.114318 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 15.929944 | 32.798323 | 0.000000 | 10.114318 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 83.60 | 22.585268 | 10.114318 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 15.929944 | 10.213055 | -1.7708333 | 2.548611 | 9.1372917 | 26.5363194 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | -1.4513889 | 0.0000000 | 1.0000000 | 9 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 6 | 3 | 0 | 0 | 0 | 0 | -0.66110 | 32.8240 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 50-00-0 | O=C | 3.0151573 | 8.000000 | 2.0000000 | 8.000000 | 2.0000000 | 0.3606245 | 30.026 | 28.010 | 30.01056 | 12 | 0 | 0.1063823 | -0.3070970 | 0.3070970 | 0.1063823 | 1.5000000 | 1.5000000 | 1.5000000 | 2.0000000 | 2.000000 | 2.000000 | 1.115355 | 1.115355 | 1.000000 | 0.2886751 | 0.2886751 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | -0.33 | 2.000000e+00 | 1.670000 | 0.6700000 | -5.3603030 | 12.90077 | 4.794537 | 6.789076 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 4.794537 | 6.789076 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.789076 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 17.07 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.789076 | 0.000000 | 4.794537 | 0.0000000 | 0.000000 | 8.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 | 0.0000000 | 0.0000000 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | -0.18490 | 7.1210 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 112-12-9 | O=C(C)CCCCCCCCC | 5.4033022 | 10.578934 | 0.3366280 | 10.578934 | 0.3366280 | 0.5073577 | 170.296 | 148.120 | 170.16707 | 72 | 0 | 0.1293400 | -0.3000310 | 0.3000310 | 0.1293400 | 0.9166667 | 1.4166667 | 1.9166667 | 2.8613873 | 107.571740 | 9.234205 | 8.565103 | 8.565103 | 5.770056 | 5.2647843 | 5.2647843 | 3.5733354 | 3.5733354 | 2.1323922 | 2.1323922 | 1.3310523 | 1.3310523 | -0.33 | 4.028485e+02 | 11.670000 | 8.7637207 | 9.6700000 | 76.55019 | 4.794537 | 5.783245 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 45.448667 | 13.344559 | 6.420822 | 0.000000 | 4.794537 | 5.783245 | 0.000000 | 0.000000 | 0.000000 | 65.214047 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.783245 | 4.794537 | 0.000000 | 65.214047 | 0.000000 | 0.000000 | 0.000000 | 0 | 17.07 | 0.000000 | 4.794537 | 0 | 0.000000 | 5.783245 | 12.841643 | 38.524930 | 6.923737 | 0.000000 | 6.923737 | 0.000000 | 0.0000000 | 0.000000 | 10.5789337 | 0.0000000 | 0.0000000 | 0.3366280 | 0.0000000 | 9.8415485 | 3.9095565 | 0.0000000 | 0.9090909 | 12 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 8 | 0 | 0 | 0 | 0 | 3.71610 | 53.2910 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 |
| 134-62-3 | O=C(c1cccc(c1)C)N(CC)CC | 3.4084690 | 11.885093 | 0.1237963 | 11.885093 | 0.1237963 | 0.7184022 | 191.274 | 174.138 | 191.13101 | 76 | 0 | 0.2533397 | -0.3392064 | 0.3392064 | 0.2533397 | 1.2857143 | 1.9285714 | 2.4285714 | 2.8805939 | 315.852697 | 10.552042 | 9.079076 | 9.079076 | 6.685071 | 5.0457672 | 5.0457672 | 3.3469224 | 3.3469224 | 2.3156785 | 2.3156785 | 1.4714880 | 1.4714880 | -1.31 | 1.420655e+03 | 10.768802 | 4.7957579 | 2.3447918 | 85.54241 | 4.899910 | 0.000000 | 0.000000 | 0.000000 | 5.907180 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 17.696186 | 32.903946 | 18.652964 | 0.000000 | 4.794537 | 5.907180 | 0.000000 | 4.899910 | 0.000000 | 20.771212 | 13.089513 | 35.392371 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.896602 | 0.000000 | 6.923737 | 29.768915 | 24.265468 | 0.000000 | 0.000000 | 0 | 20.31 | 0.000000 | 4.794537 | 0 | 5.907180 | 0.000000 | 24.216416 | 0.000000 | 0.000000 | 49.936590 | 0.000000 | 0.000000 | 0.0000000 | 0.000000 | 13.7132407 | 0.0000000 | 1.9136168 | 0.1237963 | 7.7216119 | 0.0000000 | 7.5277343 | 0.0000000 | 0.4166667 | 14 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 2 | 3 | 0 | 0 | 0 | 1 | 2.47702 | 58.4305 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 86479-06-3 | O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(OC(F)(F)C(F)F)c(c2)Cl)Cl | 9.6028611 | 13.524548 | -4.8791181 | 13.524548 | 0.2712789 | 0.5809463 | 461.145 | 453.081 | 459.98162 | 156 | 0 | 0.4608300 | -0.4250984 | 0.4608300 | 0.4250984 | 1.0344828 | 1.5517241 | 2.0344828 | 2.1414050 | 914.992607 | 21.930357 | 13.712562 | 15.224420 | 13.418428 | 7.3242184 | 8.0801473 | 5.2384828 | 6.0528831 | 3.1652209 | 3.7267244 | 1.9528772 | 2.5170921 | -2.66 | 1.221543e+06 | 22.627260 | 8.7842930 | 5.4473075 | 168.08432 | 10.053652 | 17.197893 | 5.749512 | 0.000000 | 5.907180 | 18.565149 | 10.111326 | 13.575367 | 17.561660 | 0.000000 | 29.268247 | 24.265468 | 5.687386 | 10.045267 | 40.668428 | 40.827560 | 0.000000 | 5.316789 | 0.000000 | 12.534034 | 5.316789 | 57.574995 | 0 | 5.749512 | 15.370440 | 36.824414 | 5.749512 | 23.201880 | 24.472328 | 0.000000 | 11.634442 | 10.357989 | 30.331835 | 10.045267 | 0.000000 | 0 | 67.43 | 57.465000 | 35.931565 | 0 | 5.687386 | 0.000000 | 30.331835 | 0.000000 | 5.316789 | 5.316789 | 4.736863 | 23.201880 | 81.3176785 | 11.293111 | 23.6369213 | 2.2935487 | -1.2882296 | -4.8272072 | 2.9227374 | -9.0430046 | 0.0000000 | 0.0000000 | 0.1250000 | 29 | 2 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 2 | 13 | 5 | 0 | 0 | 0 | 2 | 5.47020 | 90.8839 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 8 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 34123-59-6 | O=C(Nc1ccc(cc1)C(C)C)N(C)C | 5.5509258 | 11.345842 | -0.1043547 | 11.345842 | 0.1043547 | 0.7924328 | 206.289 | 188.145 | 206.14191 | 82 | 0 | 0.3208166 | -0.3306530 | 0.3306530 | 0.3208166 | 1.2000000 | 1.7333333 | 2.1333333 | 2.6857690 | 327.980285 | 11.422285 | 9.742213 | 9.742213 | 7.002908 | 5.0869010 | 5.0869010 | 4.1012888 | 4.1012888 | 2.2348016 | 2.2348016 | 1.1866318 | 1.1866318 | -1.51 | 1.908907e+03 | 11.564129 | 4.8231267 | 3.2736293 | 91.09227 | 10.216698 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.031115 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 25.980208 | 23.614092 | 19.782730 | 0.000000 | 4.794537 | 11.718501 | 0.000000 | 4.899910 | 0.000000 | 19.765380 | 19.412133 | 29.828920 | 0 | 0.000000 | 5.316789 | 10.481924 | 0.000000 | 0.000000 | 25.026368 | 0.000000 | 0.000000 | 25.328832 | 24.265468 | 0.000000 | 0.000000 | 0 | 32.34 | 0.000000 | 4.794537 | 0 | 6.031115 | 5.917906 | 5.687386 | 10.463361 | 14.095344 | 24.265468 | 19.164263 | 0.000000 | 0.0000000 | 0.000000 | 12.8561169 | 2.7944822 | 2.1073630 | 0.5172225 | 7.8255527 | 0.0000000 | 4.2924776 | 3.4401183 | 0.4166667 | 15 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 2.90350 | 63.2367 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
| 79-33-4 | O=C(O)C(O)C | 2.0794747 | 9.449074 | -1.2314815 | 9.449074 | 1.1851852 | 0.4539360 | 90.078 | 84.030 | 90.03169 | 36 | 0 | 0.3317231 | -0.4793356 | 0.4793356 | 0.3317231 | 1.8333333 | 2.0000000 | 2.0000000 | 3.2575862 | 57.058650 | 5.154700 | 3.380026 | 3.380026 | 2.642734 | 1.5519552 | 1.5519552 | 1.0142111 | 1.0142111 | 0.3573902 | 0.3573902 | 0.0000000 | 0.0000000 | -0.57 | 1.360964e+01 | 5.430000 | 1.7676338 | 1.7215452 | 35.21912 | 10.213055 | 6.103966 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 0.000000 | 0.000000 | 15.007592 | 5.969305 | 0.000000 | 0.000000 | 0.000000 | 13.027704 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 22.286327 | 4.794537 | 0.000000 | 6.923737 | 0.000000 | 0.000000 | 0.000000 | 0 | 57.53 | 12.073272 | 4.794537 | 0 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 0.000000 | 0.000000 | 0.000000 | 10.213055 | 0.0000000 | 0.000000 | 9.4490741 | 15.7708333 | 0.0000000 | -1.1851852 | 0.0000000 | -1.2314815 | 1.1967593 | 0.0000000 | 0.6666667 | 6 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | -0.54820 | 19.3166 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 110-44-1 | O=C(O)C=CC=CC | 3.2046625 | 9.753430 | -0.9137963 | 9.753430 | 0.9137963 | 0.4302170 | 112.128 | 104.064 | 112.05243 | 44 | 0 | 0.3277992 | -0.4780739 | 0.4780739 | 0.3277992 | 1.5000000 | 2.1250000 | 2.5000000 | 3.5001126 | 122.490225 | 6.405777 | 4.664863 | 4.664863 | 3.770056 | 2.2937563 | 2.2937563 | 1.2231378 | 1.2231378 | 0.5423632 | 0.5423632 | 0.2489835 | 0.2489835 | -1.05 | 4.827551e+01 | 6.950000 | 4.1180672 | 4.9500000 | 48.14051 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 18.228060 | 6.923737 | 6.076020 | 0.000000 | 9.901065 | 5.969305 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 0.000000 | 24.304080 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.075833 | 4.794537 | 0.000000 | 6.923737 | 24.304080 | 0.000000 | 0.000000 | 0 | 37.30 | 5.969305 | 4.794537 | 0 | 0.000000 | 0.000000 | 6.076020 | 6.076020 | 12.152040 | 6.923737 | 0.000000 | 5.106527 | 0.0000000 | 0.000000 | 9.7534297 | 8.0194104 | 0.0000000 | -0.9137963 | 0.0000000 | 5.9820370 | 1.8255858 | 0.0000000 | 0.1666667 | 8 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 1.20330 | 31.5898 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 65-85-0 | O=C(O)c1ccccc1 | 2.1523239 | 10.200926 | -0.8790741 | 10.200926 | 0.3310185 | 0.6106035 | 122.123 | 116.075 | 122.03678 | 46 | 0 | 0.3351782 | -0.4776393 | 0.4776393 | 0.3351782 | 1.2222222 | 1.7777778 | 2.1111111 | 2.9814546 | 203.415953 | 6.690234 | 4.742213 | 4.742213 | 4.304531 | 2.5884145 | 2.5884145 | 1.6711780 | 1.6711780 | 1.0207396 | 1.0207396 | 0.5807298 | 0.5807298 | -1.31 | 1.292253e+02 | 5.820039 | 2.3067636 | 1.2877050 | 52.75210 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 18.199101 | 12.132734 | 0.000000 | 5.563452 | 9.901065 | 5.969305 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 35.895287 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.075833 | 0.000000 | 0.000000 | 10.357989 | 30.331835 | 0.000000 | 0.000000 | 0 | 37.30 | 5.969305 | 4.794537 | 0 | 0.000000 | 5.563452 | 0.000000 | 0.000000 | 30.331835 | 0.000000 | 0.000000 | 5.106527 | 0.0000000 | 0.000000 | 10.2009259 | 8.3848148 | 0.3310185 | -0.8790741 | 8.2956481 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 9 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 1.38480 | 33.4013 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 124-07-2 | O=C(O)CCCCCCC | 3.3597452 | 10.031994 | -0.6699088 | 10.031994 | 0.3370181 | 0.5811557 | 144.214 | 128.086 | 144.11503 | 60 | 0 | 0.3028396 | -0.4812304 | 0.4812304 | 0.3028396 | 1.2000000 | 1.8000000 | 2.3000000 | 2.8385891 | 89.258381 | 7.819991 | 6.598103 | 6.598103 | 4.770056 | 3.9883911 | 3.9883911 | 2.5579521 | 2.5579521 | 1.4941956 | 1.4941956 | 0.8797791 | 0.8797791 | -0.53 | 1.421952e+02 | 9.470000 | 6.5880638 | 7.4700000 | 62.24960 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 32.607024 | 6.420822 | 6.420822 | 0.000000 | 9.901065 | 5.969305 | 0.000000 | 0.000000 | 0.000000 | 45.448667 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.075833 | 4.794537 | 0.000000 | 45.448667 | 0.000000 | 0.000000 | 0.000000 | 0 | 37.30 | 5.969305 | 4.794537 | 0 | 0.000000 | 6.420822 | 12.841643 | 19.262465 | 0.000000 | 0.000000 | 6.923737 | 5.106527 | 0.0000000 | 0.000000 | 10.0319941 | 8.2700042 | 0.0000000 | -0.6699088 | 0.0000000 | 5.8845814 | 2.1499957 | 0.0000000 | 0.8750000 | 10 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 0 | 0 | 0 | 0 | 2.43150 | 41.0118 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
| 112-05-0 | O=C(O)CCCCCCCC | 3.2169361 | 10.088167 | -0.6662116 | 10.088167 | 0.3394097 | 0.5783199 | 158.241 | 140.097 | 158.13068 | 66 | 0 | 0.3028396 | -0.4812304 | 0.4812304 | 0.3028396 | 1.0909091 | 1.6363636 | 2.1818182 | 2.8497613 | 99.735855 | 8.527098 | 7.305209 | 7.305209 | 5.270056 | 4.4883911 | 4.4883911 | 2.9115055 | 2.9115055 | 1.7441956 | 1.7441956 | 1.0565558 | 1.0565558 | -0.53 | 2.408959e+02 | 10.470000 | 7.5755966 | 9.4700000 | 68.61454 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 39.027845 | 6.420822 | 6.420822 | 0.000000 | 9.901065 | 5.969305 | 0.000000 | 0.000000 | 0.000000 | 51.869489 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.075833 | 4.794537 | 0.000000 | 51.869489 | 0.000000 | 0.000000 | 0.000000 | 0 | 37.30 | 5.969305 | 4.794537 | 0 | 0.000000 | 6.420822 | 12.841643 | 25.683287 | 0.000000 | 0.000000 | 6.923737 | 5.106527 | 0.0000000 | 0.000000 | 10.0881670 | 8.3161770 | 0.0000000 | -0.6662116 | 0.0000000 | 7.2507080 | 2.1778263 | 0.0000000 | 0.8888889 | 11 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 7 | 0 | 0 | 0 | 0 | 2.82160 | 45.6288 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
| 143-07-7 | O=C(O)CCCCCCCCCCC | 4.7455085 | 10.206402 | -0.6593094 | 10.206402 | 0.3430900 | 0.5412526 | 200.322 | 176.130 | 200.17763 | 84 | 0 | 0.3028396 | -0.4812304 | 0.4812304 | 0.3028396 | 0.8571429 | 1.2857143 | 1.7142857 | 2.8840646 | 132.283419 | 10.648418 | 9.426530 | 9.426530 | 6.770056 | 5.9883911 | 5.9883911 | 3.9721657 | 3.9721657 | 2.4941956 | 2.4941956 | 1.5868859 | 1.5868859 | -0.53 | 1.119282e+03 | 13.470000 | 10.5501925 | 11.4700000 | 87.70937 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 58.290310 | 6.420822 | 6.420822 | 0.000000 | 9.901065 | 5.969305 | 0.000000 | 0.000000 | 0.000000 | 71.131953 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.075833 | 4.794537 | 0.000000 | 71.131953 | 0.000000 | 0.000000 | 0.000000 | 0 | 37.30 | 5.969305 | 4.794537 | 0 | 0.000000 | 6.420822 | 12.841643 | 44.945751 | 0.000000 | 0.000000 | 6.923737 | 5.106527 | 0.0000000 | 0.000000 | 10.2064018 | 8.4132857 | 0.0000000 | -0.6593094 | 0.0000000 | 11.4782122 | 2.2280765 | 0.0000000 | 0.9166667 | 14 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 10 | 0 | 0 | 0 | 0 | 3.99190 | 59.4798 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 |
| 79-14-1 | O=C(O)CO | 3.2377036 | 9.118056 | -1.1898148 | 9.118056 | 0.7777778 | 0.4236141 | 76.051 | 72.019 | 76.01604 | 30 | 0 | 0.3288499 | -0.4795408 | 0.4795408 | 0.3288499 | 1.8000000 | 2.0000000 | 2.0000000 | 2.8473789 | 40.157722 | 4.284457 | 2.509782 | 2.509782 | 2.270056 | 1.0975121 | 1.0975121 | 0.5518524 | 0.5518524 | 0.1352604 | 0.1352604 | 0.0000000 | 0.0000000 | -0.57 | 9.651485e+00 | 4.430000 | 1.7215452 | 3.4300000 | 28.85418 | 10.213055 | 6.606882 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 15.007592 | 5.969305 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.606882 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 22.789242 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 57.53 | 12.576187 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 15.007592 | 0.0000000 | 0.000000 | 9.1180556 | 15.0162037 | 0.0000000 | -1.1898148 | 0.0000000 | 0.0000000 | -0.7777778 | 0.0000000 | 0.5000000 | 5 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | -0.93670 | 14.7216 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 65733-16-6 | O=C(OC(C)C)C=C(C=CCC(C)CCCC(OC)(C)C)C | 5.9358011 | 11.480360 | -0.2713005 | 11.480360 | 0.0221614 | 0.3211926 | 310.478 | 276.206 | 310.25079 | 128 | 0 | 0.3307647 | -0.4598021 | 0.4598021 | 0.3307647 | 1.2272727 | 1.8636364 | 2.4090909 | 4.0520732 | 378.141534 | 17.173362 | 15.439923 | 15.439923 | 10.158703 | 8.2660308 | 8.2660308 | 6.9732842 | 6.9732842 | 3.6449208 | 3.6449208 | 2.0827344 | 2.0827344 | -1.09 | 2.965241e+04 | 20.910000 | 10.6052153 | 11.5566649 | 136.31762 | 9.473726 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.969305 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 31.917421 | 58.951340 | 13.185818 | 11.705017 | 14.268263 | 5.969305 | 0.000000 | 0.000000 | 5.917906 | 78.930727 | 7.109797 | 23.801165 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 24.784120 | 14.268263 | 5.917906 | 67.225710 | 23.801165 | 0.000000 | 0.000000 | 0 | 35.53 | 0.000000 | 4.794537 | 0 | 17.674322 | 5.917906 | 18.414748 | 12.841643 | 13.185818 | 26.847232 | 26.847232 | 9.473726 | 10.5139612 | 0.000000 | 11.4803598 | 0.0000000 | 0.9068815 | 0.3669603 | 0.0000000 | 10.0765785 | 12.1358416 | 1.7694171 | 0.7368421 | 22 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 10 | 0 | 0 | 0 | 0 | 5.06200 | 92.8450 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22781-23-3 | O=C(Oc1cccc2OC(Oc12)(C)C)NC | 6.8834086 | 11.112714 | -0.7316592 | 11.112714 | 0.3494676 | 0.7896947 | 223.228 | 210.124 | 223.08446 | 86 | 0 | 0.4119739 | -0.4488961 | 0.4488961 | 0.4119739 | 1.3750000 | 2.1250000 | 2.8125000 | 2.2980828 | 427.992781 | 11.759149 | 9.365044 | 9.365044 | 7.515968 | 4.9228860 | 4.9228860 | 3.8268827 | 3.8268827 | 2.0531624 | 2.0531624 | 1.4393625 | 1.4393625 | -1.91 | 4.481112e+03 | 10.602586 | 3.5887597 | 1.8844556 | 93.30230 | 19.527378 | 0.000000 | 11.499024 | 11.536623 | 0.000000 | 6.093240 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 6.066367 | 12.132734 | 20.895146 | 0.000000 | 19.005126 | 6.093240 | 0.000000 | 5.316789 | 0.000000 | 19.634586 | 7.047672 | 18.199101 | 0 | 17.248535 | 19.527378 | 4.794537 | 17.248535 | 0.000000 | 18.928023 | 0.000000 | 0.000000 | 13.847474 | 18.199101 | 0.000000 | 0.000000 | 0 | 56.79 | 11.880351 | 4.794537 | 0 | 0.000000 | 17.248535 | 0.000000 | 7.047672 | 32.046576 | 0.000000 | 5.316789 | 14.210589 | 16.1044645 | 0.000000 | 11.1127145 | 2.3678293 | 0.0000000 | 0.6479038 | 5.1542597 | -0.5400869 | 3.5767304 | 1.4928514 | 0.3636364 | 16 | 1 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 1 | 5 | 1 | 0 | 0 | 0 | 2 | 1.91210 | 56.8607 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 72490-01-8 | O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2 | 5.8446220 | 11.067205 | -0.4326768 | 11.067205 | 0.3567132 | 0.7938097 | 301.342 | 282.190 | 301.13141 | 116 | 0 | 0.4067345 | -0.4917556 | 0.4917556 | 0.4067345 | 0.9545455 | 1.5909091 | 2.2727273 | 1.7372920 | 568.972626 | 15.623110 | 12.450466 | 12.450466 | 10.775188 | 7.1406820 | 7.1406820 | 4.3822277 | 4.3822277 | 2.7182001 | 2.7182001 | 1.7326304 | 1.7326304 | -2.69 | 1.129118e+05 | 15.694198 | 8.5644246 | 5.3601057 | 129.36523 | 19.527378 | 23.855418 | 0.000000 | 0.000000 | 0.000000 | 6.093240 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 18.199101 | 43.321940 | 0.000000 | 13.151638 | 19.005126 | 6.093240 | 0.000000 | 5.316789 | 0.000000 | 6.923737 | 19.758520 | 54.597304 | 0 | 17.248535 | 14.790515 | 4.794537 | 17.248535 | 0.000000 | 25.851760 | 4.736863 | 0.000000 | 6.923737 | 54.597304 | 0.000000 | 0.000000 | 0 | 56.79 | 6.093240 | 4.794537 | 0 | 0.000000 | 25.508032 | 11.499024 | 0.000000 | 6.923737 | 54.597304 | 5.316789 | 14.210589 | 15.9465035 | 0.000000 | 11.0672050 | 2.5870286 | 0.0000000 | 2.2398834 | 16.8802309 | -0.4326768 | 2.8784922 | 0.0000000 | 0.2352941 | 22 | 1 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 1 | 5 | 7 | 0 | 0 | 0 | 2 | 3.60380 | 83.4777 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
| 72963-72-5 | O=C(OCN1C(=O)N(CC#C)CC1(=O))C2C(C=C(C)C)C2(C)(C) | 6.7952446 | 12.243448 | -0.5169855 | 12.243448 | 0.0628190 | 0.3343059 | 318.373 | 296.197 | 318.15796 | 124 | 0 | 0.3303146 | -0.4433616 | 0.4433616 | 0.3303146 | 1.4347826 | 2.0869565 | 2.6521739 | 1.9325904 | 610.573132 | 17.361443 | 13.958142 | 13.958142 | 10.695613 | 7.5418245 | 7.5418245 | 6.8258414 | 6.8258414 | 4.4241638 | 4.4241638 | 2.9705738 | 2.9705738 | -2.29 | 1.029084e+05 | 17.070007 | 6.0717893 | 3.2356544 | 135.99406 | 9.636773 | 6.544756 | 6.730817 | 0.000000 | 5.907180 | 12.000420 | 9.589074 | 9.694447 | 0.000000 | 6.423350 | 31.417033 | 25.180371 | 0.000000 | 12.462663 | 19.120475 | 17.907599 | 0.000000 | 9.799819 | 17.250803 | 27.694949 | 19.820330 | 11.649125 | 0 | 12.343784 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 47.527749 | 14.325937 | 29.594587 | 27.694949 | 11.649125 | 0.000000 | 0.000000 | 0 | 66.92 | 11.938294 | 14.383612 | 0 | 43.040437 | 0.000000 | 10.473014 | 4.899910 | 0.000000 | 27.694949 | 11.996454 | 11.160213 | 5.2023618 | 0.000000 | 38.1748042 | 0.0000000 | 0.9826770 | 1.4157871 | -0.5169855 | 7.2141184 | 7.6105703 | 0.0000000 | 0.5882353 | 23 | 0 | 6 | 1 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 6 | 5 | 1 | 1 | 2 | 2 | 1.62290 | 83.7990 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 |
| 26530-20-1 | O=C1C=CSN1CCCCCCCC | 5.9772597 | 11.158795 | 0.1560724 | 11.158795 | 0.1560724 | 0.6371109 | 213.346 | 194.194 | 213.11874 | 80 | 0 | 0.2600659 | -0.2684866 | 0.2684866 | 0.2600659 | 1.2142857 | 1.9285714 | 2.5714286 | 2.0474971 | 289.477680 | 10.225768 | 8.868158 | 9.684655 | 6.842535 | 5.4913504 | 6.3279033 | 3.6162705 | 4.5400276 | 2.3592837 | 3.2340820 | 1.4958153 | 2.2192693 | -0.57 | 2.010917e+03 | 11.504460 | 6.8207438 | 4.0927958 | 89.72353 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.559267 | 0.000000 | 8.751198 | 0.000000 | 0.000000 | 0.000000 | 50.560332 | 6.420822 | 17.991186 | 0.000000 | 0.000000 | 11.532487 | 0.000000 | 3.956661 | 0.000000 | 51.993423 | 0.000000 | 21.800234 | 0 | 0.000000 | 5.559267 | 0.000000 | 0.000000 | 11.532487 | 3.956661 | 6.544756 | 0.000000 | 45.448667 | 16.240967 | 0.000000 | 0.000000 | 0 | 22.00 | 0.000000 | 4.794537 | 0 | 5.559267 | 0.000000 | 12.965578 | 43.636595 | 6.066367 | 9.336724 | 6.923737 | 0.000000 | 1.8331555 | 1.522006 | 11.1587948 | 1.8605320 | 0.1560724 | 0.0000000 | 1.6406246 | 7.6960441 | 3.1327707 | 0.0000000 | 0.7272727 | 14 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 0 | 3 | 7 | 0 | 0 | 0 | 1 | 3.27030 | 61.9550 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
| 81-81-2 | O=C1c3ccccc3(OC(O)=C1C(c2ccccc2)CC(=O)C) | 3.5502527 | 12.814247 | -0.5328184 | 12.814247 | 0.0640633 | 0.7992063 | 308.333 | 292.205 | 308.10486 | 116 | 0 | 0.2897559 | -0.4803807 | 0.4803807 | 0.2897559 | 1.0869565 | 1.7391304 | 2.4347826 | 2.2586253 | 909.550973 | 16.396977 | 12.652568 | 12.652568 | 11.075387 | 7.3672892 | 7.3672892 | 5.5155820 | 5.5155820 | 3.8553360 | 3.8553360 | 2.8112416 | 2.8112416 | -2.88 | 1.877850e+05 | 15.032579 | 6.0848966 | 2.8788856 | 132.55203 | 9.523678 | 11.366265 | 0.000000 | 5.428790 | 5.946308 | 0.000000 | 9.589074 | 0.000000 | 0.000000 | 0.000000 | 42.464570 | 24.619923 | 12.338728 | 10.949676 | 14.318216 | 16.752489 | 0.000000 | 0.000000 | 0.000000 | 19.262465 | 0.000000 | 75.947534 | 0 | 5.946308 | 5.428790 | 0.000000 | 5.946308 | 0.000000 | 10.889772 | 4.794537 | 0.000000 | 30.389368 | 63.808992 | 0.000000 | 10.969244 | 0 | 67.51 | 11.864214 | 14.695602 | 0 | 23.196309 | 10.969244 | 5.563452 | 6.923737 | 24.265468 | 30.331835 | 0.000000 | 4.417151 | 5.4019012 | 0.000000 | 24.4869569 | 10.6493476 | 0.9430749 | -1.0239159 | 15.9490565 | 0.1256682 | 1.4679105 | 0.0000000 | 0.1578947 | 23 | 1 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 4 | 4 | 0 | 0 | 0 | 3 | 3.60960 | 87.7318 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 28772-56-7 | O=C1Oc5ccccc5(C(O)=C1C(c2ccccc2)CC(O)c3ccc(cc3)c4ccc(cc4)Br) | 5.4205775 | 13.000610 | -0.8569961 | 13.000610 | 0.1078802 | 0.2295901 | 527.414 | 504.230 | 526.07797 | 174 | 0 | 0.3433537 | -0.5065920 | 0.5065920 | 0.3433537 | 0.7428571 | 1.3428571 | 2.0285714 | 1.5040707 | 1507.150749 | 24.363232 | 18.765650 | 20.351647 | 17.008040 | 11.3464506 | 12.1394489 | 8.4916319 | 9.4073074 | 6.3022471 | 6.8309126 | 4.4605216 | 4.7248544 | -3.67 | 1.176133e+08 | 23.089681 | 9.9027088 | 4.7843298 | 210.80153 | 14.630206 | 11.332532 | 0.000000 | 0.000000 | 0.000000 | 5.625586 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 94.792716 | 52.940096 | 10.390626 | 17.053642 | 14.630206 | 26.899188 | 0.000000 | 0.000000 | 0.000000 | 18.442694 | 0.000000 | 134.711438 | 0 | 16.876415 | 5.625586 | 0.000000 | 5.749512 | 15.929944 | 10.213055 | 0.000000 | 0.000000 | 35.133049 | 116.812648 | 0.000000 | 22.096147 | 0 | 70.67 | 17.647459 | 15.007592 | 0 | 17.733785 | 10.969244 | 26.726526 | 0.000000 | 24.265468 | 78.862772 | 15.929944 | 4.417151 | 6.5513609 | 3.453515 | 13.0006100 | 22.7373420 | 3.5474625 | -0.6650967 | 32.1084850 | -0.6503453 | 0.0000000 | 0.0000000 | 0.1000000 | 35 | 2 | 4 | 0 | 0 | 0 | 4 | 1 | 5 | 4 | 2 | 5 | 6 | 0 | 0 | 0 | 5 | 7.18370 | 141.5886 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 2527-66-4 | O=C2c1ccccc1SN2C | 5.2540313 | 11.301620 | 0.1024074 | 11.301620 | 0.1024074 | 0.5808398 | 165.217 | 158.161 | 165.02483 | 56 | 0 | 0.2677434 | -0.2677760 | 0.2677760 | 0.2677434 | 1.3636364 | 2.0909091 | 2.8181818 | 3.0434522 | 440.533938 | 7.844935 | 6.073111 | 6.889608 | 5.287694 | 3.3389931 | 4.1123898 | 2.3900672 | 3.5601903 | 1.6387500 | 2.6311263 | 1.0815326 | 1.9509619 | -1.09 | 5.190878e+02 | 6.609667 | 2.2023701 | 0.8862353 | 67.85060 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.559267 | 0.000000 | 8.751198 | 0.000000 | 0.000000 | 0.000000 | 23.665221 | 12.132734 | 7.047672 | 10.086144 | 0.000000 | 21.618631 | 0.000000 | 3.956661 | 7.047672 | 0.000000 | 0.000000 | 34.619272 | 0 | 0.000000 | 5.559267 | 0.000000 | 0.000000 | 11.532487 | 3.956661 | 7.047672 | 0.000000 | 0.000000 | 29.060005 | 0.000000 | 10.086144 | 0 | 22.00 | 0.000000 | 4.794537 | 0 | 5.559267 | 0.000000 | 10.086144 | 11.532487 | 11.004333 | 24.265468 | 0.000000 | 0.000000 | 2.6990741 | 1.482917 | 11.3016204 | 0.8194444 | 0.1024074 | 0.0000000 | 7.6431481 | 0.0000000 | 0.0000000 | 1.7847222 | 0.1250000 | 11 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 1.60000 | 47.0660 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 7/4/4299 | O=C2c1ccccc1SN2CCCC | 6.3298695 | 11.807689 | 0.1657870 | 11.807689 | 0.1657870 | 0.7582015 | 207.298 | 194.194 | 207.07179 | 74 | 0 | 0.2680075 | -0.2677647 | 0.2680075 | 0.2677647 | 1.3571429 | 2.1428571 | 2.8571429 | 2.4665481 | 483.238343 | 9.966255 | 8.194432 | 9.010928 | 6.825698 | 4.9151141 | 5.6885108 | 3.3482597 | 4.4114334 | 2.2672865 | 3.3887623 | 1.4663570 | 2.4985618 | -1.09 | 2.516271e+03 | 9.464453 | 3.9644067 | 1.5960160 | 86.94543 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.559267 | 0.000000 | 8.751198 | 0.000000 | 0.000000 | 0.000000 | 37.009780 | 18.553556 | 6.544756 | 10.086144 | 0.000000 | 21.618631 | 0.000000 | 3.956661 | 0.000000 | 26.310137 | 0.000000 | 34.619272 | 0 | 0.000000 | 5.559267 | 0.000000 | 0.000000 | 11.532487 | 3.956661 | 6.544756 | 0.000000 | 19.765380 | 29.060005 | 0.000000 | 10.086144 | 0 | 22.00 | 0.000000 | 4.794537 | 0 | 5.559267 | 0.000000 | 29.472544 | 0.000000 | 11.532487 | 28.222129 | 6.923737 | 0.000000 | 2.9466232 | 1.568009 | 11.8076890 | 0.8551880 | 0.1657870 | 0.0000000 | 7.7951450 | 2.2017994 | 2.9930924 | 0.0000000 | 0.3636364 | 14 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 2.86310 | 60.9930 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 83-79-4 | O=C3c5ccc1OC(C(=C)C)Cc1c5(OC4COc2cc(OC)c(OC)cc2C34) | 7.9161608 | 13.517073 | -0.4552177 | 13.517073 | 0.0227731 | 0.7399961 | 394.423 | 372.247 | 394.14164 | 150 | 0 | 0.1775661 | -0.4928542 | 0.4928542 | 0.1775661 | 1.1034483 | 1.8620690 | 2.5862069 | 1.5816249 | 1040.148959 | 20.283728 | 16.612262 | 16.612262 | 14.011570 | 9.5896673 | 9.5896673 | 7.6301529 | 7.6301529 | 5.8689920 | 5.8689920 | 4.3407958 | 4.3407958 | -3.15 | 6.649941e+06 | 17.915324 | 6.4399719 | 2.5847533 | 168.52501 | 23.684315 | 36.063350 | 17.282269 | 0.000000 | 0.000000 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 6.578936 | 30.695943 | 23.614092 | 25.700953 | 28.478852 | 5.783245 | 0.000000 | 0.000000 | 0.000000 | 31.470398 | 20.826477 | 53.107863 | 0 | 28.747559 | 23.684315 | 0.000000 | 28.747559 | 0.000000 | 38.817655 | 6.420822 | 0.000000 | 34.326535 | 36.417508 | 0.000000 | 0.000000 | 0 | 63.22 | 12.021872 | 4.794537 | 0 | 18.494093 | 34.982320 | 22.449519 | 0.000000 | 26.352329 | 19.056471 | 6.578936 | 23.684315 | 29.0036616 | 0.000000 | 13.5170730 | 0.0000000 | 3.2185662 | 2.6819369 | 7.2251506 | 0.1574115 | 6.2209126 | 3.1419542 | 0.3478261 | 29 | 0 | 6 | 0 | 3 | 3 | 2 | 0 | 2 | 6 | 0 | 6 | 3 | 0 | 0 | 0 | 5 | 3.70330 | 105.9045 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 104-55-2 | O=CC=Cc1ccccc1 | 4.2727589 | 9.891373 | 0.7708333 | 9.891373 | 0.7708333 | 0.4433688 | 132.162 | 124.098 | 132.05751 | 50 | 0 | 0.1423572 | -0.2985637 | 0.2985637 | 0.1423572 | 1.1000000 | 1.8000000 | 2.4000000 | 2.7587670 | 223.743399 | 7.234204 | 5.527050 | 5.527050 | 4.931852 | 3.1017277 | 3.1017277 | 1.9058831 | 1.9058831 | 1.1668150 | 1.1668150 | 0.7145449 | 0.7145449 | -1.37 | 2.516672e+02 | 6.745875 | 3.6165879 | 1.8597895 | 59.99815 | 0.000000 | 6.286161 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 36.407855 | 11.639472 | 0.000000 | 0.000000 | 4.794537 | 12.362181 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 41.971307 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.286161 | 4.794537 | 0.000000 | 5.563452 | 36.407855 | 0.000000 | 6.076020 | 0 | 17.07 | 0.000000 | 4.794537 | 0 | 0.000000 | 0.000000 | 11.849612 | 6.076020 | 6.076020 | 30.331835 | 0.000000 | 0.000000 | 0.0000000 | 0.000000 | 9.8913733 | 0.0000000 | 1.0505556 | 0.0000000 | 9.7015897 | 4.0231481 | 0.0000000 | 0.0000000 | 0.0000000 | 10 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 1.89870 | 41.5400 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 111-30-8 | O=CCCCC=O | 4.0610450 | 9.563750 | 0.5126389 | 9.563750 | 0.5126389 | 0.3817102 | 100.117 | 92.053 | 100.05243 | 40 | 0 | 0.1195035 | -0.3034027 | 0.3034027 | 0.1195035 | 1.0000000 | 1.4285714 | 1.7142857 | 2.6795492 | 51.100494 | 5.535534 | 4.092517 | 4.092517 | 3.414214 | 2.2879011 | 2.2879011 | 1.2642370 | 1.2642370 | 0.6439506 | 0.6439506 | 0.2845178 | 0.2845178 | -0.66 | 3.550961e+01 | 6.340000 | 5.3400000 | 5.3400000 | 42.52206 | 9.589074 | 12.572321 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.420822 | 12.841643 | 0.000000 | 9.589074 | 12.572321 | 0.000000 | 0.000000 | 0.000000 | 19.262465 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 12.572321 | 9.589074 | 0.000000 | 19.262465 | 0.000000 | 0.000000 | 0.000000 | 0 | 34.14 | 0.000000 | 9.589074 | 0 | 0.000000 | 19.262465 | 12.572321 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.0000000 | 0.000000 | 19.1275000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 3.3725000 | 0.0000000 | 0.0000000 | 0.6000000 | 7 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0.55450 | 25.9790 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
| 64-18-6 | O=CO | 2.4834892 | 8.361111 | -0.2500000 | 8.361111 | 0.2500000 | 0.3801607 | 46.025 | 44.009 | 46.00548 | 18 | 0 | 0.2901288 | -0.4834666 | 0.4834666 | 0.2901288 | 2.0000000 | 2.0000000 | 2.0000000 | 2.1874961 | 10.264663 | 2.707107 | 1.432812 | 1.432812 | 1.414214 | 0.4939012 | 0.4939012 | 0.1054093 | 0.1054093 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | -0.53 | 2.754888e+00 | 2.470000 | 1.4700000 | 1.4700000 | 17.69501 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 6.472221 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 9.901065 | 6.472221 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.578748 | 4.794537 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 37.30 | 0.000000 | 0.000000 | 0 | 6.472221 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 9.901065 | 0.0000000 | 0.000000 | 8.3611111 | 6.8888889 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | -0.2500000 | 0.0000000 | 0.0000000 | 3 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | -0.29920 | 8.6928 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 731-27-1 | O=S(=O)(N(c1ccc(cc1)C)SC(F)(Cl)Cl)N(C)C | 6.2613907 | 13.366933 | -3.9173403 | 13.366933 | 0.1639906 | 0.6060964 | 347.264 | 334.160 | 345.97795 | 108 | 0 | 0.3241257 | -0.1935718 | 0.3241257 | 0.1935718 | 1.2105263 | 1.6842105 | 2.0526316 | 3.2412240 | 529.455788 | 14.844935 | 10.470715 | 13.615566 | 8.537529 | 5.0915279 | 8.0178170 | 3.8898822 | 8.9057262 | 2.1022046 | 5.4414656 | 1.1418156 | 3.9861526 | -0.21 | 7.980233e+03 | 16.843220 | 6.0505382 | 4.6786529 | 126.33755 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 14.128485 | 0.000000 | 0.000000 | 20.823950 | 0.000000 | 40.898065 | 19.056471 | 26.043267 | 5.687386 | 12.808212 | 51.046518 | 0.000000 | 4.305216 | 0.000000 | 10.842893 | 17.805866 | 29.828920 | 0 | 0.000000 | 3.710522 | 10.077801 | 0.000000 | 35.149803 | 30.737512 | 10.209329 | 6.923737 | 5.563452 | 24.265468 | 0.000000 | 0.000000 | 0 | 40.62 | 14.128485 | 12.808212 | 0 | 17.635309 | 0.000000 | 13.579190 | 14.095344 | 24.265468 | 6.923737 | 0.000000 | 23.201880 | 36.5785852 | 10.677794 | 0.0000000 | 0.0000000 | 1.2007729 | 0.0000000 | 6.4987078 | 0.0000000 | 1.8514453 | -1.2517498 | 0.4000000 | 19 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 9 | 5 | 0 | 0 | 0 | 1 | 3.31442 | 79.4008 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 1085-98-9 | O=S(=O)(N(c1ccccc1)SC(F)(Cl)Cl)N(C)C | 5.5015939 | 13.287651 | -3.9044907 | 13.287651 | 0.1581327 | 0.6143393 | 333.237 | 322.149 | 331.96230 | 102 | 0 | 0.3241257 | -0.1935721 | 0.3241257 | 0.1935721 | 1.2222222 | 1.7222222 | 2.1111111 | 3.2053528 | 491.039141 | 13.974692 | 9.548065 | 12.692916 | 8.143682 | 4.6808443 | 7.6071334 | 3.3898822 | 8.4057262 | 1.8244268 | 5.1636878 | 1.0250463 | 3.8693832 | -0.21 | 5.632826e+03 | 15.846211 | 5.8326985 | 4.1671118 | 119.97261 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 14.128485 | 0.000000 | 0.000000 | 20.823950 | 0.000000 | 41.400981 | 12.132734 | 26.043267 | 5.687386 | 12.808212 | 51.046518 | 0.000000 | 4.305216 | 0.000000 | 3.919155 | 17.805866 | 30.331835 | 0 | 0.000000 | 3.710522 | 10.077801 | 0.000000 | 35.149803 | 30.737512 | 10.209329 | 0.000000 | 0.000000 | 30.331835 | 0.000000 | 0.000000 | 0 | 40.62 | 14.128485 | 12.808212 | 0 | 17.635309 | 0.000000 | 8.015738 | 26.228078 | 18.199101 | 0.000000 | 0.000000 | 23.201880 | 36.3142273 | 10.609393 | 0.0000000 | 0.0000000 | 0.2495602 | 0.0000000 | 7.9650249 | 0.0000000 | 0.0000000 | -1.2493169 | 0.3333333 | 18 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 9 | 5 | 0 | 0 | 0 | 1 | 3.00600 | 74.6638 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 67564-91-4 | O1C(C)CN(CC1C)CC(C)Cc2ccc(cc2)C(C)(C)C | 5.1120181 | 5.819561 | 0.2403015 | 5.819561 | 0.2403015 | 0.8232916 | 303.490 | 270.226 | 303.25621 | 124 | 0 | 0.0677697 | -0.3729052 | 0.3729052 | 0.0677697 | 1.0909091 | 1.6363636 | 2.1363636 | 1.8748773 | 449.590743 | 16.328063 | 15.225341 | 15.225341 | 10.236202 | 8.7100524 | 8.7100524 | 8.2320794 | 8.2320794 | 4.4692306 | 4.4692306 | 3.4819838 | 3.4819838 | -0.86 | 5.426588e+04 | 17.493177 | 7.1425220 | 5.1005027 | 136.40814 | 4.736863 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 4.899910 | 0.000000 | 0.000000 | 0.000000 | 51.960417 | 42.728096 | 19.634269 | 12.207933 | 4.736863 | 0.000000 | 0.000000 | 4.899910 | 5.917906 | 65.586168 | 19.634269 | 35.392371 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 36.742112 | 16.572675 | 5.917906 | 52.669326 | 24.265468 | 0.000000 | 0.000000 | 0 | 12.47 | 0.000000 | 0.000000 | 0 | 5.414991 | 18.125839 | 19.510334 | 17.671659 | 0.000000 | 0.000000 | 70.707801 | 4.736863 | 5.8195615 | 0.000000 | 2.5625231 | 0.0000000 | 3.1102907 | 0.6786914 | 9.1995715 | 1.8832449 | 16.8294502 | 0.0000000 | 0.7000000 | 22 | 0 | 2 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 2 | 4 | 0 | 1 | 1 | 2 | 4.27190 | 94.4590 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 75-21-8 | O1CC1 | 2.3343357 | 4.500000 | 1.0000000 | 4.500000 | 1.0000000 | 0.3490216 | 44.053 | 40.021 | 44.02621 | 18 | 0 | 0.0701144 | -0.3766676 | 0.3766676 | 0.0701144 | 1.3333333 | 1.6666667 | 1.6666667 | 2.2500000 | 7.509775 | 2.121320 | 1.822462 | 1.822462 | 1.500000 | 1.0773503 | 1.0773503 | 0.6123724 | 0.6123724 | 0.2041241 | 0.2041241 | 0.0000000 | 0.0000000 | -0.04 | 8.754888e+00 | 1.297838 | 0.2061651 | 0.0034028 | 19.21191 | 4.736863 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 13.213764 | 4.736863 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 13.213764 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 13.213764 | 4.736863 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 12.53 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 13.213764 | 0.000000 | 0.000000 | 0.000000 | 4.736863 | 0.000000 | 4.5000000 | 0.000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 | 0.0000000 | 1.0000000 | 3 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0.01660 | 10.8190 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 7747-35-5 | O2CN1COCC1(C2)CC | 3.5325490 | 5.351667 | 0.2361111 | 5.351667 | 0.2361111 | 0.5304683 | 143.186 | 130.082 | 143.09463 | 58 | 0 | 0.1014661 | -0.3639634 | 0.3639634 | 0.1014661 | 1.3000000 | 1.9000000 | 2.3000000 | 2.1532404 | 127.567797 | 7.027098 | 6.299244 | 6.299244 | 4.872939 | 3.7785298 | 3.7785298 | 3.0728519 | 3.0728519 | 2.5646540 | 2.5646540 | 1.6547367 | 1.6547367 | -0.12 | 3.703733e+02 | 6.581503 | 2.1865751 | 0.7125101 | 60.90417 | 9.473726 | 13.461633 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 4.899910 | 0.000000 | 0.000000 | 6.923737 | 6.420822 | 0.000000 | 18.752689 | 9.473726 | 0.000000 | 0.000000 | 4.899910 | 0.000000 | 18.883484 | 26.675397 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 37.114232 | 9.473726 | 0.000000 | 13.344559 | 0.000000 | 0.000000 | 0.000000 | 0 | 21.70 | 0.000000 | 0.000000 | 0 | 5.538925 | 0.000000 | 33.096219 | 0.000000 | 0.000000 | 0.000000 | 11.823647 | 9.473726 | 10.7033333 | 0.000000 | 2.2708333 | 0.0000000 | 0.2361111 | 0.0000000 | 0.0000000 | 1.1319444 | 5.4077778 | 0.0000000 | 1.0000000 | 10 | 0 | 3 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 3 | 1 | 0 | 2 | 2 | 2 | 0.41260 | 36.4990 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 67-63-0 | OC(C)C | 0.7746254 | 8.055556 | -0.1666667 | 8.055556 | 0.1666667 | 0.4284048 | 60.096 | 52.032 | 60.05751 | 26 | 0 | 0.0483476 | -0.3937069 | 0.3937069 | 0.0483476 | 1.5000000 | 1.5000000 | 1.5000000 | 2.3237900 | 8.000000 | 3.577350 | 3.024564 | 3.024564 | 1.732051 | 1.4128994 | 1.4128994 | 1.0937480 | 1.0937480 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | -0.04 | 3.245112e+00 | 3.960000 | 1.2978378 | 1128.9600000 | 26.26337 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 13.847474 | 6.103966 | 0.000000 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 19.951441 | 0.000000 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.210494 | 0.000000 | 0.000000 | 13.847474 | 0.000000 | 0.000000 | 0.000000 | 0 | 20.23 | 0.000000 | 0.000000 | 0 | 6.103966 | 0.000000 | 0.000000 | 0.000000 | 13.847474 | 0.000000 | 0.000000 | 5.106527 | 0.0000000 | 0.000000 | 0.0000000 | 8.0555556 | 0.0000000 | 0.0000000 | 0.0000000 | -0.1666667 | 3.4444444 | 0.0000000 | 1.0000000 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0.38710 | 17.3548 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 94361-06-5 | OC(c1ccc(cc1)Cl)(Cn2ncnc2)C(C)C3CC3 | 4.0496082 | 11.292530 | -0.9449846 | 11.292530 | 0.1739588 | 0.9214211 | 291.782 | 273.638 | 291.11384 | 106 | 0 | 0.1372548 | -0.3829225 | 0.3829225 | 0.1372548 | 1.4000000 | 2.1000000 | 2.6500000 | 1.9486625 | 565.314379 | 14.164926 | 11.406941 | 12.162870 | 9.593172 | 6.9023883 | 7.2803527 | 5.6503141 | 6.0867498 | 4.2961398 | 4.5481161 | 2.7841751 | 2.9101633 | -1.39 | 6.647925e+04 | 13.586547 | 5.1852770 | 2.5796795 | 122.96164 | 5.106527 | 18.255691 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 9.665781 | 5.098682 | 0.000000 | 30.657411 | 42.373641 | 5.022633 | 6.544756 | 5.106527 | 11.600940 | 0.000000 | 14.764463 | 11.835812 | 31.911188 | 0.000000 | 47.506193 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.600940 | 19.870991 | 12.145807 | 11.835812 | 25.328832 | 36.920108 | 5.022633 | 0.000000 | 0 | 50.94 | 5.601051 | 5.106527 | 0 | 5.917906 | 17.485296 | 5.563452 | 19.168963 | 11.009123 | 24.265468 | 17.006397 | 11.600940 | 1.6879833 | 5.949778 | 3.9535740 | 16.0952572 | -0.0590586 | 0.7565509 | 7.4463442 | 5.5073671 | 2.5233149 | 0.0000000 | 0.4666667 | 20 | 1 | 4 | 1 | 0 | 1 | 1 | 1 | 2 | 4 | 1 | 5 | 5 | 1 | 0 | 1 | 3 | 2.86540 | 77.2588 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 59-50-7 | Oc1ccc(c(c1)C)Cl | 4.8528159 | 8.878858 | 0.2610185 | 8.878858 | 0.2610185 | 0.5897675 | 142.585 | 135.529 | 142.01854 | 48 | 0 | 0.1154448 | -0.5079548 | 0.5079548 | 0.1154448 | 1.4444444 | 2.1111111 | 2.5555556 | 3.1716780 | 220.156178 | 6.853371 | 5.057229 | 5.813158 | 4.198377 | 2.6506229 | 3.0285874 | 1.9334868 | 2.3406869 | 1.1415273 | 1.5656066 | 0.6288709 | 0.7464194 | -0.69 | 1.042009e+02 | 6.430337 | 2.2753640 | 1.3601610 | 58.89385 | 5.106527 | 5.749512 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.600940 | 30.686290 | 5.022633 | 0.000000 | 5.106527 | 11.600940 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 0.000000 | 28.785186 | 0 | 5.749512 | 0.000000 | 0.000000 | 5.749512 | 11.600940 | 5.106527 | 0.000000 | 6.923737 | 5.563452 | 18.199101 | 5.022633 | 0.000000 | 0 | 20.23 | 0.000000 | 0.000000 | 0 | 5.749512 | 5.022633 | 5.563452 | 0.000000 | 18.199101 | 6.923737 | 0.000000 | 16.707467 | 0.0000000 | 5.669537 | 0.0000000 | 9.5666358 | 0.8996914 | 0.2610185 | 4.8649691 | 0.0000000 | 1.8492593 | 0.0000000 | 0.1428571 | 9 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 2.35402 | 37.8538 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 120-32-1 | Oc1ccc(cc1Cc2ccccc2)Cl | 5.5683403 | 9.637633 | 0.2946788 | 9.637633 | 0.2946788 | 0.8162310 | 218.683 | 207.595 | 218.04984 | 76 | 0 | 0.1187065 | -0.5076618 | 0.5076618 | 0.1187065 | 1.0000000 | 1.7333333 | 2.4666667 | 2.2807330 | 451.348062 | 10.673362 | 8.151087 | 8.907016 | 7.254020 | 4.7684133 | 5.1463778 | 3.4354095 | 3.8718453 | 2.2789413 | 2.5140385 | 1.5114469 | 1.7061471 | -1.47 | 3.330153e+03 | 10.061639 | 4.3672213 | 2.5093657 | 93.95094 | 5.106527 | 5.749512 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 41.932775 | 29.326004 | 11.443455 | 0.000000 | 5.106527 | 11.600940 | 0.000000 | 0.000000 | 0.000000 | 6.420822 | 0.000000 | 64.680473 | 0 | 5.749512 | 0.000000 | 0.000000 | 5.749512 | 11.600940 | 5.106527 | 6.420822 | 0.000000 | 11.126903 | 48.530937 | 5.022633 | 0.000000 | 0 | 20.23 | 0.000000 | 5.106527 | 0 | 0.000000 | 17.192967 | 11.126903 | 0.000000 | 18.199101 | 30.331835 | 0.000000 | 11.600940 | 0.0000000 | 5.871938 | 0.0000000 | 10.2892355 | 2.0173765 | 0.2946788 | 15.1029289 | 0.7016204 | 0.0000000 | 0.0000000 | 0.0769231 | 15 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 2 | 3.63640 | 62.3648 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 90-43-7 | Oc1ccccc1c2ccccc2 | 4.9029059 | 9.563947 | 0.3275000 | 9.563947 | 0.3275000 | 0.6969385 | 170.211 | 160.131 | 170.07316 | 64 | 0 | 0.1228984 | -0.5073115 | 0.5073115 | 0.1228984 | 0.6923077 | 1.3076923 | 2.0000000 | 2.5360704 | 392.879048 | 9.096012 | 7.143366 | 7.143366 | 6.377010 | 4.2116407 | 4.2116407 | 2.8831745 | 2.8831745 | 1.9888436 | 1.9888436 | 1.3354607 | 1.3354607 | -1.76 | 1.459757e+03 | 7.866896 | 3.3149108 | 1.5411516 | 77.28273 | 5.106527 | 5.749512 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 48.530937 | 11.629819 | 5.563452 | 0.000000 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 54.597304 | 0 | 16.876415 | 0.000000 | 0.000000 | 5.749512 | 0.000000 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 54.597304 | 0.000000 | 11.126903 | 0 | 20.23 | 0.000000 | 5.106527 | 0 | 0.000000 | 5.749512 | 11.126903 | 0.000000 | 6.066367 | 48.530937 | 0.000000 | 0.000000 | 0.0000000 | 0.000000 | 0.0000000 | 9.5639475 | 1.9200926 | 0.3275000 | 17.1884599 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 13 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 2 | 3.05920 | 53.5428 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 106-24-1 | OCC=C(C)CCC=C(C)C | 3.9812806 | 8.553384 | 0.1673162 | 8.553384 | 0.1673162 | 0.6171313 | 154.253 | 136.109 | 154.13577 | 64 | 0 | 0.0614435 | -0.3922974 | 0.3922974 | 0.0614435 | 1.1818182 | 1.8181818 | 2.2727273 | 3.5443874 | 150.255712 | 8.690234 | 7.723235 | 7.723235 | 5.163902 | 4.0636280 | 4.0636280 | 3.0532006 | 3.0532006 | 1.5310098 | 1.5310098 | 0.8464137 | 0.8464137 | -0.56 | 2.036951e+02 | 10.440000 | 6.1695841 | 7.3355549 | 69.43876 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 23.298249 | 33.612855 | 0.000000 | 6.606882 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 33.612855 | 6.606882 | 23.298249 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.713409 | 0.000000 | 0.000000 | 33.612855 | 23.298249 | 0.000000 | 0.000000 | 0 | 20.23 | 0.000000 | 0.000000 | 0 | 6.606882 | 0.000000 | 12.841643 | 11.146209 | 0.000000 | 6.076020 | 26.847232 | 5.106527 | 0.0000000 | 0.000000 | 0.0000000 | 8.5533842 | 2.6312949 | 0.0000000 | 0.0000000 | 6.2261451 | 6.4225091 | 0.0000000 | 0.6000000 | 11 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 2.67140 | 49.5078 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 100-51-6 | OCc1ccccc1 | 2.6722987 | 8.537593 | 0.1397222 | 8.537593 | 0.1397222 | 0.5723436 | 108.140 | 100.076 | 108.05751 | 42 | 0 | 0.0681369 | -0.3916805 | 0.3916805 | 0.0681369 | 1.1250000 | 1.7500000 | 2.1250000 | 2.8320858 | 145.732814 | 5.819991 | 4.541072 | 4.541072 | 3.931852 | 2.5804648 | 2.5804648 | 1.6437124 | 1.6437124 | 1.0253988 | 1.0253988 | 0.5834198 | 0.5834198 | -0.82 | 9.136758e+01 | 5.319276 | 2.4782287 | 1.0739819 | 48.59058 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 30.331835 | 5.563452 | 0.000000 | 6.606882 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.606882 | 0.000000 | 35.895287 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 5.106527 | 6.606882 | 0.000000 | 5.563452 | 30.331835 | 0.000000 | 0.000000 | 0 | 20.23 | 0.000000 | 0.000000 | 0 | 6.606882 | 0.000000 | 5.563452 | 0.000000 | 0.000000 | 30.331835 | 0.000000 | 5.106527 | 0.0000000 | 0.000000 | 0.0000000 | 8.5375926 | 0.9652778 | 0.0000000 | 9.5240741 | 0.0000000 | 0.1397222 | 0.0000000 | 0.1428571 | 8 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1.17890 | 32.3648 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 71-23-8 | OCCC | 0.9976379 | 7.875000 | 0.3194444 | 7.875000 | 0.3194444 | 0.4637840 | 60.096 | 52.032 | 60.05751 | 26 | 0 | 0.0427893 | -0.3963874 | 0.3963874 | 0.0427893 | 1.7500000 | 2.0000000 | 2.0000000 | 1.9747449 | 5.245113 | 3.414214 | 2.861427 | 2.861427 | 1.914214 | 1.5233345 | 1.5233345 | 0.7236068 | 0.7236068 | 0.2236068 | 0.2236068 | 0.0000000 | 0.0000000 | -0.04 | 6.854753e+00 | 3.960000 | 2.9600000 | 1.9600000 | 26.26337 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 6.923737 | 6.420822 | 6.606882 | 0.000000 | 5.106527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 13.344559 | 6.606882 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.713409 | 0.000000 | 0.000000 | 13.344559 | 0.000000 | 0.000000 | 0.000000 | 0 | 20.23 | 0.000000 | 0.000000 | 0 | 0.000000 | 6.606882 | 6.420822 | 0.000000 | 0.000000 | 6.923737 | 0.000000 | 5.106527 | 0.0000000 | 0.000000 | 0.0000000 | 7.8750000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.8750000 | 2.2500000 | 0.0000000 | 1.0000000 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0.38870 | 17.3768 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 4/4/4719 | OCCN1CN(CN(C1)CCO)CCO | 3.9244575 | 8.873357 | 0.1388194 | 8.873357 | 0.1388194 | 0.4689595 | 219.285 | 198.117 | 219.15829 | 90 | 0 | 0.0558941 | -0.3950428 | 0.3950428 | 0.0558941 | 0.6000000 | 0.8666667 | 1.0666667 | 2.3999218 | 136.152234 | 11.096012 | 9.047243 | 9.047243 | 7.295555 | 5.2947332 | 5.2947332 | 3.7783660 | 3.7783660 | 2.4486833 | 2.4486833 | 1.8312204 | 1.8312204 | -0.24 | 2.377886e+03 | 12.827751 | 7.1028699 | 4.4154846 | 90.31516 | 15.319582 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 14.699729 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 19.634269 | 39.826720 | 15.319582 | 0.000000 | 0.000000 | 14.699729 | 0.000000 | 0.000000 | 59.460989 | 0.000000 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 89.480300 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0 | 70.41 | 0.000000 | 0.000000 | 0 | 19.820646 | 19.634269 | 20.006074 | 0.000000 | 0.000000 | 0.000000 | 14.699729 | 15.319582 | 0.0000000 | 0.000000 | 6.2762500 | 26.6200723 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 4.6036777 | 0.0000000 | 1.0000000 | 15 | 3 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 3 | 6 | 6 | 0 | 1 | 1 | 1 | -2.24460 | 55.9764 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 7173-51-5 | CCCCCCCCCCN+(C)CCCCCCCCCC.[Cl-] | 7.3026526 | 2.433032 | 0.0000000 | 2.433032 | 0.0000000 | 0.2513269 | 362.086 | 313.702 | 361.34753 | 148 | 0 | 0.0781995 | -1.0000000 | 1.0000000 | 0.0781995 | 0.4166667 | 0.6666667 | 0.9583333 | 0.0000000 | 206.009804 | 17.227922 | 17.553100 | 18.309029 | 11.121320 | 10.9410963 | 10.9410963 | 8.3326925 | 8.3326925 | 5.2339895 | 5.2339895 | 3.4592395 | 3.4592395 | 0.25 | 8.463568e+04 | 26.478759 | 19.5730949 | 20.2949438 | 160.52593 | 16.890064 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 90.897334 | 25.683287 | 0.000000 | 27.184857 | 16.890064 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 116.580620 | 27.184857 | 0.000000 | 0 | 0.000000 | 12.407033 | 0.000000 | 0.000000 | 0.000000 | 31.667888 | 0.000000 | 0.000000 | 116.580620 | 0.000000 | 0.000000 | 0.000000 | 0 | 0.00 | 0.000000 | 0.000000 | 0 | 12.407033 | 0.000000 | 0.000000 | 120.305690 | 0.000000 | 0.000000 | 27.942818 | 0.000000 | 1.2417355 | 0.000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0000000 | 23.0352035 | 7.3569966 | 4.8660644 | 1.0000000 | 24 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 18 | 0 | 0 | 0 | 0 | 4.34820 | 107.0624 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 |
| 122454-29-9 | N#Cc1c([nH]c(c1Br)C(F)(F)F)c2ccc(cc2)Cl | 8.3653977 | 12.766450 | -4.5604080 | 12.766450 | 0.0882894 | 0.7739796 | 349.537 | 344.497 | 347.92767 | 98 | 0 | 0.4319097 | -0.3489366 | 0.4319097 | 0.3489366 | 1.2105263 | 1.7894737 | 2.2631579 | 2.6489207 | 653.339624 | 14.206742 | 9.146437 | 11.488362 | 8.841554 | 4.9898852 | 6.1608479 | 3.6804377 | 4.9098718 | 2.4671558 | 3.5121304 | 1.6104695 | 2.3472858 | -1.45 | 1.732177e+04 | 13.969642 | 4.9096051 | 2.6227037 | 119.48754 | 4.983979 | 11.763149 | 0.000000 | 0.000000 | 0.000000 | 6.176298 | 0.000000 | 0.000000 | 18.433137 | 0.000000 | 23.733674 | 33.626129 | 5.022633 | 15.730099 | 13.171245 | 27.530884 | 5.261892 | 4.983979 | 0.000000 | 6.176298 | 0.000000 | 45.018201 | 0 | 17.326601 | 0.000000 | 13.171245 | 0.000000 | 27.530884 | 4.983979 | 6.176298 | 11.331113 | 11.257380 | 28.738188 | 5.022633 | 11.257380 | 0 | 39.58 | 11.870226 | 13.171245 | 0 | 15.730099 | 10.586085 | 0.000000 | 0.000000 | 30.334690 | 0.000000 | 20.913922 | 16.862831 | 38.0145811 | 8.527413 | 2.2392267 | 9.4627927 | -0.5007740 | 0.0000000 | 7.9282799 | -4.5604080 | 0.0000000 | 0.0000000 | 0.0833333 | 19 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 1 | 7 | 1 | 0 | 0 | 0 | 2 | 4.98808 | 68.6557 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 120068-37-3 | N#Cc1nn(c(N)c1S(=O)C(F)(F)F)c2c(cc(cc2Cl)C(F)(F)F)Cl | 6.3606718 | 12.748496 | -5.2486960 | 12.748496 | 0.4328845 | 0.7115156 | 437.152 | 433.120 | 435.93871 | 140 | 0 | 0.4755976 | -0.3825278 | 0.4755976 | 0.3825278 | 1.1538462 | 1.6538462 | 2.0384615 | 2.7451014 | 923.903118 | 20.024580 | 11.913904 | 14.242258 | 11.784930 | 6.1245757 | 8.0303346 | 4.5873057 | 6.8103218 | 2.9334426 | 4.7033890 | 1.8903830 | 3.3075048 | -1.97 | 2.807244e+05 | 20.343232 | 6.6392634 | 3.5990294 | 152.89703 | 5.733668 | 22.469954 | 16.493497 | 0.000000 | 0.000000 | 11.684629 | 0.000000 | 8.890701 | 36.703064 | 0.000000 | 23.201880 | 12.132734 | 0.000000 | 15.608718 | 30.551389 | 39.819312 | 5.261892 | 9.780485 | 0.000000 | 16.580112 | 5.733668 | 33.435380 | 0 | 11.756608 | 5.733668 | 32.160353 | 0.000000 | 23.201880 | 19.497714 | 16.975868 | 11.331113 | 11.257380 | 17.028218 | 10.045267 | 5.687386 | 0 | 84.70 | 60.187577 | 30.551389 | 0 | 0.000000 | 16.814537 | 0.000000 | 6.069221 | 0.000000 | 0.000000 | 5.098682 | 34.197439 | 88.3510673 | 11.479354 | -1.1462674 | 11.0521366 | -2.4206487 | -0.9020676 | 2.1923521 | -4.7894574 | 0.0000000 | -3.7053577 | 0.1666667 | 26 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 1 | 14 | 2 | 0 | 0 | 0 | 2 | 4.27918 | 80.1768 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 138261-41-3 | O=N+N=C1NCCN1Cc2cnc(cc2)Cl | 3.4761897 | 10.319524 | -0.7075746 | 10.319524 | 0.2823611 | 0.4879984 | 255.665 | 245.585 | 255.05230 | 90 | 0 | 0.2713030 | -0.3491654 | 0.3491654 | 0.2713030 | 1.6470588 | 2.4705882 | 3.1176471 | 2.0749796 | 447.204365 | 12.250712 | 8.836687 | 9.592616 | 8.147867 | 4.9720709 | 5.3500354 | 3.4989446 | 3.8861934 | 2.3028176 | 2.5263957 | 1.5706120 | 1.6824011 | -1.89 | 9.370081e+03 | 11.591174 | 4.9608365 | 3.0352995 | 102.23638 | 10.216698 | 10.254517 | 5.032314 | 0.000000 | 5.959555 | 0.000000 | 0.000000 | 15.098297 | 0.000000 | 0.000000 | 17.667307 | 11.629819 | 25.831113 | 0.000000 | 5.032314 | 17.560495 | 0.000000 | 15.200677 | 5.101407 | 6.544756 | 13.089513 | 39.160457 | 0 | 0.000000 | 5.316789 | 0.000000 | 0.000000 | 11.600940 | 33.965269 | 6.544756 | 10.114318 | 5.563452 | 23.430985 | 5.153110 | 0.000000 | 0 | 83.66 | 5.032314 | 10.114318 | 0 | 5.959555 | 24.787379 | 5.563452 | 0.000000 | 17.163120 | 6.066367 | 15.402175 | 11.600940 | 0.0000000 | 5.675726 | 16.0567242 | 16.1717515 | 0.9251370 | 0.2823611 | 3.5160116 | 1.6432870 | 1.8401127 | 0.0000000 | 0.3333333 | 17 | 1 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 1 | 8 | 3 | 0 | 1 | 1 | 2 | 0.68790 | 62.0891 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 3691-35-8 | O=C1c4ccccc4(C(=O)C1C(=O)C(c2ccccc2)c3ccc(cc3)Cl) | 5.9435444 | 13.446031 | -1.3025146 | 13.446031 | 0.3229331 | 0.6198069 | 374.823 | 359.703 | 374.07097 | 132 | 0 | 0.1814416 | -0.2972957 | 0.2972957 | 0.1814416 | 0.7037037 | 1.1851852 | 1.7407407 | 1.7945238 | 1003.733318 | 18.965891 | 14.262963 | 15.018892 | 13.075387 | 8.5928066 | 8.9707710 | 6.5047145 | 6.9411503 | 4.8876401 | 5.1396164 | 3.5896970 | 3.7156852 | -3.04 | 2.085447e+06 | 17.377640 | 6.9340281 | 3.0026014 | 161.15230 | 0.000000 | 5.917906 | 17.349735 | 0.000000 | 0.000000 | 0.000000 | 14.383612 | 0.000000 | 0.000000 | 0.000000 | 78.330978 | 23.259637 | 16.149536 | 5.917906 | 14.383612 | 28.950675 | 0.000000 | 0.000000 | 5.917906 | 5.917906 | 0.000000 | 106.139211 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 11.600940 | 17.349735 | 4.794537 | 5.917906 | 37.760786 | 78.862772 | 5.022633 | 0.000000 | 0 | 51.21 | 29.185547 | 14.383612 | 0 | 0.000000 | 21.712988 | 5.563452 | 0.000000 | 48.530937 | 30.331835 | 0.000000 | 11.600940 | 0.0000000 | 5.983115 | 39.0600940 | 0.5541064 | 2.0843243 | -3.2641900 | 22.6936613 | 0.0000000 | 0.0000000 | 0.0000000 | 0.0869565 | 27 | 0 | 3 | 1 | 0 | 1 | 3 | 0 | 3 | 3 | 0 | 4 | 4 | 0 | 0 | 0 | 4 | 4.73640 | 103.3370 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 56073-07-5 | O=C1Oc6ccccc6(C(O)=C1C5c2ccccc2CC(c3ccc(cc3)c4ccccc4)C5) | 5.9315484 | 13.081116 | -0.4619643 | 13.081116 | 0.0340080 | 0.3040552 | 444.530 | 420.338 | 444.17254 | 166 | 0 | 0.3433523 | -0.5065920 | 0.5065920 | 0.3433523 | 0.7352941 | 1.4117647 | 2.2352941 | 1.4259860 | 1531.381148 | 23.070339 | 18.647579 | 18.647579 | 16.686673 | 11.6670542 | 11.6670542 | 9.0241442 | 9.0241442 | 7.0745845 | 7.0745845 | 5.3811105 | 5.3811105 | -4.11 | 1.131695e+08 | 20.493638 | 8.3459779 | 3.5015555 | 197.49886 | 9.523678 | 11.332532 | 0.000000 | 0.000000 | 0.000000 | 5.625586 | 0.000000 | 4.794537 | 0.000000 | 0.000000 | 90.995506 | 58.709541 | 5.917906 | 10.949676 | 9.523678 | 10.969244 | 0.000000 | 0.000000 | 0.000000 | 24.677455 | 0.000000 | 135.802170 | 0 | 16.876415 | 5.625586 | 0.000000 | 5.749512 | 0.000000 | 5.106527 | 6.420822 | 0.000000 | 40.510440 | 112.339928 | 0.000000 | 22.096147 | 0 | 50.44 | 5.625586 | 9.901065 | 0 | 17.585324 | 16.532696 | 18.405095 | 22.253806 | 18.199101 | 36.398202 | 48.530937 | 4.417151 | 5.6319910 | 0.000000 | 13.0811164 | 11.7405078 | 6.2291668 | 0.0336373 | 34.4825978 | 1.6343162 | 0.0000000 | 0.0000000 | 0.1290323 | 34 | 1 | 3 | 1 | 0 | 1 | 4 | 1 | 5 | 3 | 1 | 3 | 3 | 0 | 0 | 0 | 6 | 7.02750 | 135.3738 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
'data.frame': 132 obs. of 203 variables:
$ CAS : chr "112-53-8" "94-75-7" "57960-19-7" "101007-06-1" ...
$ SMILES : chr "OCCCCCCCCCCCC" "O=C(O)COc1ccc(cc1Cl)Cl" "O=C(OC=1C(=O)c2ccccc2(C(=O)C=1CCCCCCCCCCCC))C" "N#CC(OC(=O)C1C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1(C)(C))c3cccc(Oc2ccccc2)c3" ...
$ pEC50 : num 2.77 3.22 7.99 10.39 7.1 ...
$ MaxEStateIndex : num 8.57 10.16 12.84 12.78 13.65 ...
$ MinEStateIndex : num 0.372 -1.05 -0.573 -5.845 -4.363 ...
$ MaxAbsEStateIndex : num 8.57 10.16 12.84 12.78 13.65 ...
$ MinAbsEStateIndex : num 0.3715 0.2998 0.0767 0.3137 0.0844 ...
$ qed : num 0.513 0.852 0.318 0.217 0.575 ...
$ MolWt : num 186 221 385 541 466 ...
$ HeavyAtomMolWt : num 160 215 352 520 453 ...
$ ExactMolWt : num 186 220 384 541 465 ...
$ NumValenceElectrons : num 80 70 152 202 140 154 156 102 108 92 ...
$ NumRadicalElectrons : num 0 0 0 0 0 0 0 0 0 0 ...
$ MaxPartialCharge : num 0.0431 0.3412 0.3077 0.4342 0.3234 ...
$ MinPartialCharge : num -0.396 -0.48 -0.422 -0.457 -0.234 ...
$ MaxAbsPartialCharge : num 0.396 0.48 0.422 0.457 0.323 ...
$ MinAbsPartialCharge : num 0.0431 0.3412 0.3077 0.4342 0.2343 ...
$ FpDensityMorgan1 : num 0.615 1.462 0.786 0.947 1.192 ...
$ FpDensityMorgan2 : num 1 2.15 1.29 1.55 1.85 ...
$ FpDensityMorgan3 : num 1.38 2.69 1.82 2.13 2.46 ...
$ BalabanJ : num 2.76 2.72 1.88 1.65 2.26 ...
$ BertzCT : num 71.2 325.2 729.9 1219.2 1230.9 ...
$ Chi0 : num 9.78 9.84 20.36 28.3 19.44 ...
$ Chi0n : num 9.23 6.46 17.22 19.92 13.75 ...
$ Chi0v : num 9.23 7.97 17.22 19.92 16.97 ...
$ Chi1 : num 6.41 6.09 13.56 17.64 11.97 ...
$ Chi1n : num 6.02 3.39 10.66 11.1 7.04 ...
$ Chi1v : num 6.02 4.15 10.66 11.1 10.67 ...
$ Chi2n : num 3.91 2.26 7.54 9.02 5.52 ...
$ Chi2v : num 3.91 3.1 7.54 9.02 9.99 ...
$ Chi3n : num 2.51 1.25 5.2 5.92 3.66 ...
$ Chi3v : num 2.51 1.78 5.2 5.92 7.83 ...
$ Chi4n : num 1.599 0.732 3.672 3.868 2.346 ...
$ Chi4v : num 1.6 1.19 3.67 3.87 5.11 ...
$ HallKierAlpha : num -0.04 -0.93 -2.23 -4.01 -1.83 -3.82 -1.93 -0.86 -0.86 0.89 ...
$ Ipc : num 8.13e+02 7.05e+02 1.61e+06 1.35e+08 5.55e+05 ...
$ Kappa1 : num 13 10.2 22.1 28.6 18.9 ...
$ Kappa2 : num 11.96 4.35 11.58 10.77 6.11 ...
$ Kappa3 : num 11.96 3.13 6.15 6.85 2.74 ...
$ LabuteASA : num 83.5 84.8 167.9 213 157 ...
$ PEOE_VSA1 : num 5.11 9.84 4.74 14.21 0 ...
$ PEOE_VSA10 : num 0 5.75 0 17.57 12.14 ...
$ PEOE_VSA11 : num 0 6.61 11.54 0 0 ...
$ PEOE_VSA12 : num 0 0 5.78 6.1 0 ...
$ PEOE_VSA13 : num 0 0 0 6.1 5.16 ...
$ PEOE_VSA14 : num 0 5.97 5.97 24.29 20.23 ...
$ PEOE_VSA2 : num 0 0 14.38 4.79 0 ...
$ PEOE_VSA3 : num 0 4.79 0 4.79 13.35 ...
$ PEOE_VSA4 : num 0 0 0 31.6 21.1 ...
$ PEOE_VSA5 : num 0 0 0 0 9.19 ...
$ PEOE_VSA6 : num 64.7 23.2 89 50.3 0 ...
$ PEOE_VSA7 : num 6.42 18.2 12.84 35.6 41.05 ...
$ PEOE_VSA8 : num 6.61 5.02 23.62 11.64 29.65 ...
$ PEOE_VSA9 : num 0 5.02 0 5.92 5.52 ...
$ SMR_VSA1 : num 5.11 14.64 19.12 50.14 21.23 ...
$ SMR_VSA10 : num 0 29.2 17.5 11.9 47.1 ...
$ SMR_VSA2 : num 0 0 0 5.26 0 ...
$ SMR_VSA3 : num 0 0 0 0 22.4 ...
$ SMR_VSA4 : num 0 0 0 17.3 0 ...
$ SMR_VSA5 : num 71.1 0 84.5 38.4 12.1 ...
$ SMR_VSA6 : num 6.61 6.61 0 0 14.1 ...
$ SMR_VSA7 : num 0 28.2 46.7 72.3 40.5 ...
$ SMR_VSA8 : num 0 0 0 0 0 0 0 0 0 0 ...
$ SMR_VSA9 : num 0 5.75 0 17.57 0 ...
$ SlogP_VSA1 : num 0 4.74 0 4.74 0 ...
$ SlogP_VSA10 : num 0 0 0 26.34 4.39 ...
$ SlogP_VSA11 : num 0 5.75 0 11.5 0 ...
$ SlogP_VSA12 : num 0 23.2 0 0 15.9 ...
$ SlogP_VSA2 : num 11.7 17.7 17.5 30.4 53.4 ...
$ SlogP_VSA3 : num 0 4.79 9.53 19.06 20.23 ...
$ SlogP_VSA4 : num 0 0 0 28.6 12.7 ...
$ SlogP_VSA5 : num 71.13 0 105.19 25.51 5.69 ...
$ SlogP_VSA6 : num 0 18.2 35.6 66.7 34.2 ...
$ SlogP_VSA7 : num 0 10 0 0 0 ...
$ SlogP_VSA8 : num 0 0 0 0 10.9 ...
$ SlogP_VSA9 : num 0 0 0 0 0 0 0 0 0 0 ...
$ TPSA : num 20.2 46.5 60.4 85.6 107.2 ...
$ EState_VSA1 : num 0 12.58 5.97 53.75 31.21 ...
$ EState_VSA10 : num 0 4.79 14.38 41.19 21.23 ...
$ EState_VSA11 : num 0 0 0 0 0 0 0 0 0 0 ...
$ EState_VSA2 : num 0 0 17.3 0 11.2 ...
$ EState_VSA3 : num 6.61 15.79 23.12 23.14 13.95 ...
$ EState_VSA4 : num 6.42 0 19.26 6.08 20.67 ...
$ EState_VSA5 : num 57.79 12.13 51.87 6.07 33.15 ...
$ EState_VSA6 : num 0 6.07 24.27 62.38 0 ...
$ EState_VSA7 : num 0 0 0 6.07 0 ...
$ EState_VSA8 : num 6.92 0 6.92 4.74 26.01 ...
$ EState_VSA9 : num 5.11 33.05 4.74 9.47 0 ...
$ VSA_EState1 : num 0 4.86 5.16 90.16 66.39 ...
$ VSA_EState10 : num 0 11.33 0 0 3.29 ...
$ VSA_EState2 : num 0 10.16 36.99 24.44 3.62 ...
$ VSA_EState3 : num 8.57 9.11 0 9.57 3.35 ...
$ VSA_EState4 : num 0 0 1.069 -0.534 0.36 ...
$ VSA_EState5 : num 0 -0.737 -1.21 -3.448 -0.618 ...
$ VSA_EState6 : num 0 4.58 6.73 16.94 3.72 ...
$ VSA_EState7 : num 13.304 0 12.447 -15.888 0.791 ...
$ VSA_EState8 : num 2.63 -0.415 3.481 3.173 1.521 ...
$ VSA_EState9 : num 0 0 0 0 -5.84 ...
$ FractionCSP3 : num 1 0.125 0.542 0.346 0.231 ...
[list output truncated]
A stratified data selection scheme was used to build a training set and a test set from the extant data. 80% of the data (108 molecules) was used for training; 20% of the data (24 molecules) was used for model validation.
The density plot shows the distribution of pEC50 values in the training set and in the test set.
Starting with 200 calculated predictors:
There are 27 near-zero variance predictors:
NumRadicalElectrons, SMR_VSA8, SlogP_VSA9, EState_VSA11, fr_HOCCN, fr_N_O, fr_Ndealkylation2, fr_SH, fr_amidine, fr_azide, fr_azo, fr_barbitur, fr_benzodiazepine, fr_diazo, fr_dihydropyridine, fr_furan, fr_guanido, fr_hdrzone, fr_isocyan, fr_lactam, fr_nitroso, fr_phos_acid, fr_phos_ester, fr_piperdine, fr_piperzine, fr_prisulfonamd, fr_thiophene
… 173 predictors remain.
There are 65 highly correlated predictors:
ExactMolWt, NumValenceElectrons, MaxAbsPartialCharge, FpDensityMorgan3, Chi0, Chi0v, Chi1, Kappa1, LabuteASA, SMR_VSA1, SlogP_VSA2, SlogP_VSA5, EState_VSA1, EState_VSA10, VSA_EState1, VSA_EState10, HeavyAtomCount, NOCount, NumAromaticCarbocycles, NumAromaticRings, NumHDonors, NumHeteroatoms, RingCount, MolMR, fr_Al_OH_noTert, fr_COO2, fr_C_O_noCOO, fr_NH0, fr_benzene, fr_halogen, fr_unbrch_alkane, MaxEStateIndex, MolWt, MaxPartialCharge, FpDensityMorgan1, HeavyAtomMolWt, BertzCT, Chi0n, Chi1n, Chi1v, Chi2n, Chi2v, Chi3n, Chi3v, SMR_VSA10, SMR_VSA7, MinEStateIndex, SlogP_VSA12, SlogP_VSA6, TPSA, Kappa2, NumAliphaticCarbocycles, SMR_VSA3, NumAromaticHeterocycles, fr_Al_COO, VSA_EState2, fr_Ar_NH, SlogP_VSA10, fr_C_S, fr_ketone, SMR_VSA2, fr_nitro, fr_phenol, fr_methoxy, fr_imidazole
… 108 predictors remain.
Build a random forest model:
trainSet <- cbind(y_train, X_train_curated) %>% rename(pEC50 = Observed)
testSet <- cbind(y_test, X_test_curated) %>% rename(pEC50 = Observed)
rfModel <- randomForest(pEC50 ~ ., data = trainSet, importance = TRUE, ntrees = 1000)
Call:
randomForest(formula = pEC50 ~ ., data = trainSet, importance = TRUE, ntrees = 1000)
Type of random forest: regression
Number of trees: 500
No. of variables tried at each split: 36
Mean of squared residuals: 2.069223
% Var explained: 58.01
Test Data:
Call:
lm(formula = Observed ~ Predicted, data = data2plot)
Residuals:
Min 1Q Median 3Q Max
-2.10593 -0.62624 0.05478 0.67714 1.94003
Coefficients:
Estimate Std. Error t value Pr(>|t|)
(Intercept) -0.5994 0.7211 -0.831 0.415
Predicted 1.1024 0.1170 9.423 3.52e-09 ***
---
Signif. codes: 0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1
Residual standard error: 1.028 on 22 degrees of freedom
Multiple R-squared: 0.8014, Adjusted R-squared: 0.7924
F-statistic: 88.79 on 1 and 22 DF, p-value: 3.519e-09
Training Data:
Call:
lm(formula = Observed ~ Predicted, data = data2plot)
Residuals:
Min 1Q Median 3Q Max
-1.56879 -0.23931 0.02215 0.34247 1.14642
Coefficients:
Estimate Std. Error t value Pr(>|t|)
(Intercept) -1.15597 0.15148 -7.631 1.07e-11 ***
Predicted 1.19304 0.02406 49.593 < 2e-16 ***
---
Signif. codes: 0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1
Residual standard error: 0.4554 on 106 degrees of freedom
Multiple R-squared: 0.9587, Adjusted R-squared: 0.9583
F-statistic: 2459 on 1 and 106 DF, p-value: < 2.2e-16
Build a support vector machine model:
Call:
svm(formula = pEC50 ~ ., data = trainSet)
Parameters:
SVM-Type: eps-regression
SVM-Kernel: radial
cost: 1
gamma: 0.009259259
epsilon: 0.1
Number of Support Vectors: 92
Test Data:
Call:
lm(formula = Predicted ~ Observed, data = data2plot)
Residuals:
Min 1Q Median 3Q Max
-2.1458 -0.5519 0.1238 0.6633 1.4524
Coefficients:
Estimate Std. Error t value Pr(>|t|)
(Intercept) 1.85599 0.56387 3.292 0.00333 **
Observed 0.68579 0.08949 7.663 1.2e-07 ***
---
Signif. codes: 0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1
Residual standard error: 0.9679 on 22 degrees of freedom
Multiple R-squared: 0.7275, Adjusted R-squared: 0.7151
F-statistic: 58.73 on 1 and 22 DF, p-value: 1.196e-07
Training Data:
Call:
lm(formula = Observed ~ Predicted, data = data2plot)
Residuals:
Min 1Q Median 3Q Max
-1.6070 -0.1787 -0.0086 0.2119 1.7816
Coefficients:
Estimate Std. Error t value Pr(>|t|)
(Intercept) -0.9977 0.1566 -6.372 4.94e-09 ***
Predicted 1.1655 0.0248 47.001 < 2e-16 ***
---
Signif. codes: 0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1
Residual standard error: 0.4794 on 106 degrees of freedom
Multiple R-squared: 0.9542, Adjusted R-squared: 0.9538
F-statistic: 2209 on 1 and 106 DF, p-value: < 2.2e-16
| Algorithm | Train | Test |
|---|---|---|
| Random Forest | 0.9586821 | 0.8014333 |
| SVM | 0.9542127 | 0.7274786 |
Based on the R2 values reported for the test datasets (Random Forest : 0.8014333; Support Vector Machine: 0.7274786), the random forest algorithm is preferred over the support vector machine algorithm.